3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium

C42H77N2+ — CID 156853108

IUPAC3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCc1[nH]c2ccccc2[n+]1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H76N2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-38-42-43-40-36-33-34-37-41(40)44(42)39-35-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33-34,36-37H,3-32,35,38-39H2,1-2H3/p+1
InChIKeyKWEAWIMQLFIOQC-UHFFFAOYSA-O
MW610.09 g/mol
LogP14.13
Rot. Bonds33

About 3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium

3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium (PubChem CID 156853108) has the molecular formula C42H77N2+ and a molecular weight of 610.09 g/mol. Its IUPAC name is 3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium
PubChem CID156853108
Molecular FormulaC42H77N2+
Molecular Weight610.09 g/mol
Exact Mass609.61
IUPAC Name3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCc1[nH]c2ccccc2[n+]1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H76N2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-38-42-43-40-36-33-34-37-41(40)44(42)39-35-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33-34,36-37H,3-32,35,38-39H2,1-2H3/p+1
InChIKeyKWEAWIMQLFIOQC-UHFFFAOYSA-O
XLogP14.13
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.09
LogP ≤ 514.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dibutyl-1H-benzimidazol-3-ium
CID 2150343
2,3-dipropyl-1H-benzimidazol-3-ium
CID 4747060
3-butyl-2-methyl-1H-benzimidazol-3-ium iodide
CID 141472631
2,3-bis(2-methoxyethyl)-1H-benzimidazol-3-ium
CID 141358533
2-[[(3-hexadecyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
CID 3657265
10-octadecylacridin-10-ium
CID 19067410
3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium
CID 4746900
2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium
CID 4746489
2-benzyl-3-ethyl-1H-benzimidazol-3-ium
CID 5212217
N-[2-(3-benzyl-1H-benzimidazol-3-ium-2-yl)ethyl]butanamide
CID 3714979
4-bromo-2-[[(3-octyl-1H-benzimidazol-3-ium-2-yl)amino]methyl]phenolate
CID 3978842
2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium
CID 3606366

Frequently Asked Questions

What is the IUPAC name of 3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium?
The IUPAC name of 3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium (CID 156853108) is 3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium.
What is the SMILES notation for 3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium?
The canonical SMILES for 3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium is CCCCCCCCCCCCCCCCCCc1[nH]c2ccccc2[n+]1CCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium?
The InChIKey is KWEAWIMQLFIOQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H76N2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-38-42-43-40-36-33-34-37-41(40)44(42)39-35-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33-34,36-37H,3-32,35,38-39H2,1-2H3/p+1.
What are the key properties of 3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium?
3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium has a molecular weight of 610.09 g/mol, XLogP of 14.13, 33 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium is sourced from PubChem (CID 156853108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).