2-[1-(2H-benzimidazol-2-yl)heptadecyl]-2H-benzimidazole

C31H44N4 — CID 4557289

IUPAC2-[1-(2H-benzimidazol-2-yl)heptadecyl]-2H-benzimidazole
SMILESCCCCCCCCCCCCCCCCC(C1N=c2ccccc2=N1)C1N=c2ccccc2=N1
InChIInChI=1S/C31H44N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25(30-32-26-21-16-17-22-27(26)33-30)31-34-28-23-18-19-24-29(28)35-31/h16-19,21-25,30-31H,2-15,20H2,1H3
InChIKeyIXVDOYYVIGSRDO-UHFFFAOYSA-N
MW472.72 g/mol
LogP6.03
Rot. Bonds17

About 2-[1-(2H-benzimidazol-2-yl)heptadecyl]-2H-benzimidazole

2-[1-(2H-benzimidazol-2-yl)heptadecyl]-2H-benzimidazole (PubChem CID 4557289) has the molecular formula C31H44N4 and a molecular weight of 472.72 g/mol. Its IUPAC name is 2-[1-(2H-benzimidazol-2-yl)heptadecyl]-2H-benzimidazole.

Molecular Properties

Compound Name2-[1-(2H-benzimidazol-2-yl)heptadecyl]-2H-benzimidazole
PubChem CID4557289
Molecular FormulaC31H44N4
Molecular Weight472.72 g/mol
Exact Mass472.36
IUPAC Name2-[1-(2H-benzimidazol-2-yl)heptadecyl]-2H-benzimidazole
SMILESCCCCCCCCCCCCCCCCC(C1N=c2ccccc2=N1)C1N=c2ccccc2=N1
InChIInChI=1S/C31H44N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25(30-32-26-21-16-17-22-27(26)33-30)31-34-28-23-18-19-24-29(28)35-31/h16-19,21-25,30-31H,2-15,20H2,1H3
InChIKeyIXVDOYYVIGSRDO-UHFFFAOYSA-N
XLogP6.03
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 6445873
CID 6445873
5-[(E)-but-1-enyl]-3-methyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyridine
CID 162980508
2-Pentyl-2-[(2-pentylindol-2-yl)methyl]indole
CID 54450734
2-pentadecyl-2H-benzimidazole
CID 70397933
3-[1-(3aH-indol-3-yl)ethyl]-7H-indole;ethane
CID 158241771
N-butyl-6-[3-(6-butyliminocyclohexa-2,4-dien-1-yl)butan-2-yl]cyclohexa-2,4-dien-1-imine
CID 160209614
(3S)-5-but-1-enyl-3-methyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyridine
CID 162980509
2-heptadecyl-2H-benzimidazole
CID 173455392
5-but-1-enyl-3-methyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyridine
CID 3039517
2-(2,5-dimethylheptan-2-yl)-2H-benzimidazole
CID 3764348
4-[3-(6,7-dimethyl-2H-benzimidazol-4-yl)-2-[(6,7-dimethyl-2H-benzimidazol-4-yl)methyl]propyl]-5,6-dimethyl-2H-benzimidazole
CID 161236022

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2H-benzimidazol-2-yl)heptadecyl]-2H-benzimidazole?
The IUPAC name of 2-[1-(2H-benzimidazol-2-yl)heptadecyl]-2H-benzimidazole (CID 4557289) is 2-[1-(2H-benzimidazol-2-yl)heptadecyl]-2H-benzimidazole.
What is the SMILES notation for 2-[1-(2H-benzimidazol-2-yl)heptadecyl]-2H-benzimidazole?
The canonical SMILES for 2-[1-(2H-benzimidazol-2-yl)heptadecyl]-2H-benzimidazole is CCCCCCCCCCCCCCCCC(C1N=c2ccccc2=N1)C1N=c2ccccc2=N1.
What is the InChIKey of 2-[1-(2H-benzimidazol-2-yl)heptadecyl]-2H-benzimidazole?
The InChIKey is IXVDOYYVIGSRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25(30-32-26-21-16-17-22-27(26)33-30)31-34-28-23-18-19-24-29(28)35-31/h16-19,21-25,30-31H,2-15,20H2,1H3.
What are the key properties of 2-[1-(2H-benzimidazol-2-yl)heptadecyl]-2H-benzimidazole?
2-[1-(2H-benzimidazol-2-yl)heptadecyl]-2H-benzimidazole has a molecular weight of 472.72 g/mol, XLogP of 6.03, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2H-benzimidazol-2-yl)heptadecyl]-2H-benzimidazole is sourced from PubChem (CID 4557289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).