(Z,7R)-17-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)heptadec-9-en-7-ol

C24H42N2O — CID 44582980

IUPAC(Z,7R)-17-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)heptadec-9-en-7-ol
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCc1nc2c([nH]1)CCCC2
InChIInChI=1S/C24H42N2O/c1-2-3-4-11-16-21(27)17-12-9-7-5-6-8-10-13-20-24-25-22-18-14-15-19-23(22)26-24/h9,12,21,27H,2-8,10-11,13-20H2,1H3,(H,25,26)/b12-9-/t21-/m1/s1
InChIKeyNIFFFPDSMPDRAY-ZDKIGPTLSA-N
MW374.61 g/mol
LogP6.45
Rot. Bonds15

About (Z,7R)-17-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)heptadec-9-en-7-ol

(Z,7R)-17-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)heptadec-9-en-7-ol (PubChem CID 44582980) has the molecular formula C24H42N2O and a molecular weight of 374.61 g/mol. Its IUPAC name is (Z,7R)-17-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)heptadec-9-en-7-ol.

Molecular Properties

Compound Name(Z,7R)-17-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)heptadec-9-en-7-ol
PubChem CID44582980
Molecular FormulaC24H42N2O
Molecular Weight374.61 g/mol
Exact Mass374.33
IUPAC Name(Z,7R)-17-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)heptadec-9-en-7-ol
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCc1nc2c([nH]1)CCCC2
InChIInChI=1S/C24H42N2O/c1-2-3-4-11-16-21(27)17-12-9-7-5-6-8-10-13-20-24-25-22-18-14-15-19-23(22)26-24/h9,12,21,27H,2-8,10-11,13-20H2,1H3,(H,25,26)/b12-9-/t21-/m1/s1
InChIKeyNIFFFPDSMPDRAY-ZDKIGPTLSA-N
XLogP6.45
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,7R)-17-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)heptadec-9-en-7-ol?
The IUPAC name of (Z,7R)-17-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)heptadec-9-en-7-ol (CID 44582980) is (Z,7R)-17-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)heptadec-9-en-7-ol.
What is the SMILES notation for (Z,7R)-17-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)heptadec-9-en-7-ol?
The canonical SMILES for (Z,7R)-17-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)heptadec-9-en-7-ol is CCCCCC[C@@H](O)C/C=C\CCCCCCCc1nc2c([nH]1)CCCC2.
What is the InChIKey of (Z,7R)-17-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)heptadec-9-en-7-ol?
The InChIKey is NIFFFPDSMPDRAY-ZDKIGPTLSA-N. The full InChI is InChI=1S/C24H42N2O/c1-2-3-4-11-16-21(27)17-12-9-7-5-6-8-10-13-20-24-25-22-18-14-15-19-23(22)26-24/h9,12,21,27H,2-8,10-11,13-20H2,1H3,(H,25,26)/b12-9-/t21-/m1/s1.
What are the key properties of (Z,7R)-17-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)heptadec-9-en-7-ol?
(Z,7R)-17-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)heptadec-9-en-7-ol has a molecular weight of 374.61 g/mol, XLogP of 6.45, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,7R)-17-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)heptadec-9-en-7-ol is sourced from PubChem (CID 44582980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).