UCSF

ZINC30726399

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 1st, 2009 28 No

Popular Name: betanidin betanidin

Find On: PubMed — Wikipedia — Google

CAS Number: 2181-76-2

Other Names:

(2S)-4-[2-[(2S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid; 2181-76-2; Betanidin; C08539

1,2-dimethyl-3-(phenylmethyl)guanidine

1-BENZYL-2,3-DIMETHYLGUANIDINE

1-Benzyl-2,3-dimethylguanidine sulfate

1-Benzyl-2,3-dimethylguanidine sulfate (1:1/2)

1-Benzyl-2,3-dimethylguanidinium sulfate

114-85-2 (sulfate (2:1))

2,6-Pyridinedicarboxylic acid; CPD-8653; betanidin; betanidin radical

2-Benzyl-1,3-dimethylguanidine

2-Carboxy-1-[(2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene)ethylidene]-2,3-dihydro-5,6-dihydroxy-1H-indolium hydroxide inner salt;4-[2-[(2S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-(2S)-2,6-Pyridinedicarboxylic acid;Betani

55-73-2

AC1L1DIW

AC1Q4SZ3

AR-1C1712

Betanidina

Betanidina [INN-Spanish]

Betanidine

Betanidine [INN:BAN]

Betanidinum

Betanidinum [INN-Latin]

Betanidole

Bethanid

Bethanidine

Bethanidine hemisulfate

Bethanidine sulfate

Bethanidine Sulfate (2:1)

Bethanidine Sulfate (2:1) (USAN)

Bethanidine, Sulfate (2:1)

BW 467C60

BW-467-C-60

BW467C60

CHEBI:37937

CID2368

DAP000047

Esbatal

Guanidine, 1-benzyl-2,3-dimethyl-

Guanidine, 1-benzyl-2,3-dimethyl- (8CI)

Guanidine, 1-benzyl-2,3-dimethyl-, s

Guanidine, 2-benzyl-1,3-dimethyl-

Guanidine, N, N'-dimethyl-N''-(phenylmethyl)-, sulfate (2:1)

Guanidine, N,N'-dimethyl-N''-(phenylmethyl)-

L001022

LS-73259

LS-73260

N,N'-dimethyl-N''-(phenylmethyl)-guanidine

N-Benzyl-N',N''-dimethylguanidine sulfate

NSC106563

Regulin

Sulfuric acid compound with N''-benzyl-N,N'-dimethylguanidine (1:1)

Tenathan

ulfate (2:1)

UNII-W8S3YM7AUU

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -5.04 4.85 -131.65 3 10 -2 176 386.316 4 ↓
Hi High (pH 8-9.5) -5.04 5.77 -178.66 2 10 -3 179 385.308 4 ↓
Hi High (pH 8-9.5) -5.04 3.61 -130.32 3 10 -2 183 386.316 4 ↓
Hi High (pH 8-9.5) -5.04 3.61 -129.7 3 10 -2 183 386.316 4 ↓
Lo Low (pH 4.5-6) -5.04 2.87 -63.98 4 10 -1 173 387.324 4 ↓

Vendor Notes

Note Type Comments Provided By
Target Tumor necrosis factor(P01375) Herbal Ingredients Targets

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )