6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-[6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-1H-benzimidazole;hydrochloride

C32H39ClN8 — CID 135925107

IUPAC6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-[6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-1H-benzimidazole;hydrochloride
SMILESCl.c1cc2nc(CCCCc3nc4ccc(C5=N[C@H]6CCCC[C@H]6N5)cc4[nH]3)[nH]c2cc1C1=N[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C32H38N8.ClH/c1-2-8-22-21(7-1)37-31(38-22)19-13-15-25-27(17-19)35-29(33-25)11-5-6-12-30-34-26-16-14-20(18-28(26)36-30)32-39-23-9-3-4-10-24(23)40-32;/h13-18,21-24H,1-12H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40);1H/t21-,22+,23-,24+;
InChIKeyVZCKUBGBJFWQGF-ASQLYPOUSA-N
MW571.17 g/mol
LogP5.75
Rot. Bonds7

About 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-[6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-1H-benzimidazole;hydrochloride

6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-[6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-1H-benzimidazole;hydrochloride (PubChem CID 135925107) has the molecular formula C32H39ClN8 and a molecular weight of 571.17 g/mol. Its IUPAC name is 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-[6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-1H-benzimidazole;hydrochloride.

Molecular Properties

Compound Name6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-[6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-1H-benzimidazole;hydrochloride
PubChem CID135925107
Molecular FormulaC32H39ClN8
Molecular Weight571.17 g/mol
Exact Mass570.30
IUPAC Name6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-[6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-1H-benzimidazole;hydrochloride
SMILESCl.c1cc2nc(CCCCc3nc4ccc(C5=N[C@H]6CCCC[C@H]6N5)cc4[nH]3)[nH]c2cc1C1=N[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C32H38N8.ClH/c1-2-8-22-21(7-1)37-31(38-22)19-13-15-25-27(17-19)35-29(33-25)11-5-6-12-30-34-26-16-14-20(18-28(26)36-30)32-39-23-9-3-4-10-24(23)40-32;/h13-18,21-24H,1-12H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40);1H/t21-,22+,23-,24+;
InChIKeyVZCKUBGBJFWQGF-ASQLYPOUSA-N
XLogP5.75
TPSA106.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.17
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-[6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-1H-benzimidazole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-[6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-1H-benzimidazole;hydrochloride?
The IUPAC name of 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-[6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-1H-benzimidazole;hydrochloride (CID 135925107) is 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-[6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-1H-benzimidazole;hydrochloride.
What is the SMILES notation for 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-[6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-1H-benzimidazole;hydrochloride?
The canonical SMILES for 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-[6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-1H-benzimidazole;hydrochloride is Cl.c1cc2nc(CCCCc3nc4ccc(C5=N[C@H]6CCCC[C@H]6N5)cc4[nH]3)[nH]c2cc1C1=N[C@H]2CCCC[C@H]2N1.
What is the InChIKey of 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-[6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-1H-benzimidazole;hydrochloride?
The InChIKey is VZCKUBGBJFWQGF-ASQLYPOUSA-N. The full InChI is InChI=1S/C32H38N8.ClH/c1-2-8-22-21(7-1)37-31(38-22)19-13-15-25-27(17-19)35-29(33-25)11-5-6-12-30-34-26-16-14-20(18-28(26)36-30)32-39-23-9-3-4-10-24(23)40-32;/h13-18,21-24H,1-12H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40);1H/t21-,22+,23-,24+;.
What are the key properties of 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-[6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-1H-benzimidazole;hydrochloride?
6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-[6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-1H-benzimidazole;hydrochloride has a molecular weight of 571.17 g/mol, XLogP of 5.75, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[4-[6-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-1H-benzimidazole;hydrochloride is sourced from PubChem (CID 135925107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).