2-bromo-1,3-dihexadecyl-2H-benzimidazole

C39H71BrN2 — CID 175104565

IUPAC2-bromo-1,3-dihexadecyl-2H-benzimidazole
SMILESCCCCCCCCCCCCCCCCN1c2ccccc2N(CCCCCCCCCCCCCCCC)C1Br
InChIInChI=1S/C39H71BrN2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-41-37-33-29-30-34-38(37)42(39(41)40)36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34,39H,3-28,31-32,35-36H2,1-2H3
InChIKeyOZOAYQWLMUCFJC-UHFFFAOYSA-N
MW647.91 g/mol
LogP13.95
Rot. Bonds30

About 2-bromo-1,3-dihexadecyl-2H-benzimidazole

2-bromo-1,3-dihexadecyl-2H-benzimidazole (PubChem CID 175104565) has the molecular formula C39H71BrN2 and a molecular weight of 647.91 g/mol. Its IUPAC name is 2-bromo-1,3-dihexadecyl-2H-benzimidazole.

Molecular Properties

Compound Name2-bromo-1,3-dihexadecyl-2H-benzimidazole
PubChem CID175104565
Molecular FormulaC39H71BrN2
Molecular Weight647.91 g/mol
Exact Mass646.48
IUPAC Name2-bromo-1,3-dihexadecyl-2H-benzimidazole
SMILESCCCCCCCCCCCCCCCCN1c2ccccc2N(CCCCCCCCCCCCCCCC)C1Br
InChIInChI=1S/C39H71BrN2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-41-37-33-29-30-34-38(37)42(39(41)40)36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34,39H,3-28,31-32,35-36H2,1-2H3
InChIKeyOZOAYQWLMUCFJC-UHFFFAOYSA-N
XLogP13.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.91
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-hexyl-2H-1,3-benzothiazole-2-thiol
CID 54483251
5-methyl-10-octadecylphenazine
CID 10813380
2-methylidene-1,3-dioctylbenzimidazole
CID 168986251
2-cyclopropyl-1-hexyl-2,3-dihydroindole
CID 11096828
S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine
CID 155319447
(1-octyl-3,4-dihydro-2H-quinolin-2-yl)methanamine
CID 63527317
1-methyl-3-nonyl-2H-benzimidazole
CID 138678028
1-ethyl-3-hexyl-2H-benzotriazole;hydrobromide
CID 174928411
ethane;10-hexylphenoxazine
CID 143421722
1-bromo-10-dodecylphenothiazine
CID 175144859
2-(2-methyl-1-pentyl-2,3-dihydroindol-3-yl)acetic acid
CID 91464048
3-dodecyl-1,2,3-benzodithiazole
CID 57005164

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-dihexadecyl-2H-benzimidazole?
The IUPAC name of 2-bromo-1,3-dihexadecyl-2H-benzimidazole (CID 175104565) is 2-bromo-1,3-dihexadecyl-2H-benzimidazole.
What is the SMILES notation for 2-bromo-1,3-dihexadecyl-2H-benzimidazole?
The canonical SMILES for 2-bromo-1,3-dihexadecyl-2H-benzimidazole is CCCCCCCCCCCCCCCCN1c2ccccc2N(CCCCCCCCCCCCCCCC)C1Br.
What is the InChIKey of 2-bromo-1,3-dihexadecyl-2H-benzimidazole?
The InChIKey is OZOAYQWLMUCFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H71BrN2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-41-37-33-29-30-34-38(37)42(39(41)40)36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34,39H,3-28,31-32,35-36H2,1-2H3.
What are the key properties of 2-bromo-1,3-dihexadecyl-2H-benzimidazole?
2-bromo-1,3-dihexadecyl-2H-benzimidazole has a molecular weight of 647.91 g/mol, XLogP of 13.95, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-dihexadecyl-2H-benzimidazole is sourced from PubChem (CID 175104565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).