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

C33H41ClN8 — CID 135925108

IUPAC6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[5-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]pentyl]-1H-benzimidazole;hydrochloride
SMILESCl.c1cc2nc(CCCCCc3nc4ccc(C5=N[C@@H]6CCCC[C@@H]6N5)cc4[nH]3)[nH]c2cc1C1=N[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C33H40N8.ClH/c1(2-12-30-34-26-16-14-20(18-28(26)36-30)32-38-22-8-4-5-9-23(22)39-32)3-13-31-35-27-17-15-21(19-29(27)37-31)33-40-24-10-6-7-11-25(24)41-33;/h14-19,22-25H,1-13H2,(H,34,36)(H,35,37)(H,38,39)(H,40,41);1H/t22-,23+,24-,25+;
InChIKeyQSGWNCNORAINHO-YACYNTSGSA-N
MW585.20 g/mol
LogP6.14
Rot. Bonds8

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

6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[5-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]pentyl]-1H-benzimidazole;hydrochloride (PubChem CID 135925108) has the molecular formula C33H41ClN8 and a molecular weight of 585.20 g/mol. Its IUPAC name is 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[5-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]pentyl]-1H-benzimidazole;hydrochloride.

Molecular Properties

Compound Name6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[5-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]pentyl]-1H-benzimidazole;hydrochloride
PubChem CID135925108
Molecular FormulaC33H41ClN8
Molecular Weight585.20 g/mol
Exact Mass584.31
IUPAC Name6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[5-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]pentyl]-1H-benzimidazole;hydrochloride
SMILESCl.c1cc2nc(CCCCCc3nc4ccc(C5=N[C@@H]6CCCC[C@@H]6N5)cc4[nH]3)[nH]c2cc1C1=N[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C33H40N8.ClH/c1(2-12-30-34-26-16-14-20(18-28(26)36-30)32-38-22-8-4-5-9-23(22)39-32)3-13-31-35-27-17-15-21(19-29(27)37-31)33-40-24-10-6-7-11-25(24)41-33;/h14-19,22-25H,1-13H2,(H,34,36)(H,35,37)(H,38,39)(H,40,41);1H/t22-,23+,24-,25+;
InChIKeyQSGWNCNORAINHO-YACYNTSGSA-N
XLogP6.14
TPSA106.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.20
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[5-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]pentyl]-1H-benzimidazole;hydrochloride?
The IUPAC name of 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[5-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]pentyl]-1H-benzimidazole;hydrochloride (CID 135925108) is 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[5-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]pentyl]-1H-benzimidazole;hydrochloride.
What is the SMILES notation for 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[5-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]pentyl]-1H-benzimidazole;hydrochloride?
The canonical SMILES for 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[5-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]pentyl]-1H-benzimidazole;hydrochloride is Cl.c1cc2nc(CCCCCc3nc4ccc(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-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[5-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]pentyl]-1H-benzimidazole;hydrochloride?
The InChIKey is QSGWNCNORAINHO-YACYNTSGSA-N. The full InChI is InChI=1S/C33H40N8.ClH/c1(2-12-30-34-26-16-14-20(18-28(26)36-30)32-38-22-8-4-5-9-23(22)39-32)3-13-31-35-27-17-15-21(19-29(27)37-31)33-40-24-10-6-7-11-25(24)41-33;/h14-19,22-25H,1-13H2,(H,34,36)(H,35,37)(H,38,39)(H,40,41);1H/t22-,23+,24-,25+;.
What are the key properties of 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[5-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]pentyl]-1H-benzimidazole;hydrochloride?
6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[5-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]pentyl]-1H-benzimidazole;hydrochloride has a molecular weight of 585.20 g/mol, XLogP of 6.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[5-[6-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]pentyl]-1H-benzimidazole;hydrochloride is sourced from PubChem (CID 135925108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).