2-iodo-1-methyl-3-octylbenzimidazol-1-ium

C16H24IN2+ — CID 135045436

IUPAC2-iodo-1-methyl-3-octylbenzimidazol-1-ium
SMILESCCCCCCCCn1c(I)[n+](C)c2ccccc21
InChIInChI=1S/C16H24IN2/c1-3-4-5-6-7-10-13-19-15-12-9-8-11-14(15)18(2)16(19)17/h8-9,11-12H,3-7,10,13H2,1-2H3/q+1
InChIKeyAZVUGTIOMJBURN-UHFFFAOYSA-N
MW371.29 g/mol
LogP4.43
Rot. Bonds7

About 2-iodo-1-methyl-3-octylbenzimidazol-1-ium

2-iodo-1-methyl-3-octylbenzimidazol-1-ium (PubChem CID 135045436) has the molecular formula C16H24IN2+ and a molecular weight of 371.29 g/mol. Its IUPAC name is 2-iodo-1-methyl-3-octylbenzimidazol-1-ium.

Molecular Properties

Compound Name2-iodo-1-methyl-3-octylbenzimidazol-1-ium
PubChem CID135045436
Molecular FormulaC16H24IN2+
Molecular Weight371.29 g/mol
Exact Mass371.10
IUPAC Name2-iodo-1-methyl-3-octylbenzimidazol-1-ium
SMILESCCCCCCCCn1c(I)[n+](C)c2ccccc21
InChIInChI=1S/C16H24IN2/c1-3-4-5-6-7-10-13-19-15-12-9-8-11-14(15)18(2)16(19)17/h8-9,11-12H,3-7,10,13H2,1-2H3/q+1
InChIKeyAZVUGTIOMJBURN-UHFFFAOYSA-N
XLogP4.43
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium
CID 153338189
carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium
CID 163944385
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate
CID 153338188
benzene;9-octylcarbazole
CID 175067369
1-docosyl-3-methylbenzimidazol-3-ium bromide
CID 118561126
1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide
CID 166643201
1-decyl-3-methylbenzimidazol-2-one
CID 116621203
3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132584282
1-methyl-3-nonylbenzimidazol-2-one
CID 116621127
1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide
CID 166643193

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-methyl-3-octylbenzimidazol-1-ium?
The IUPAC name of 2-iodo-1-methyl-3-octylbenzimidazol-1-ium (CID 135045436) is 2-iodo-1-methyl-3-octylbenzimidazol-1-ium.
What is the SMILES notation for 2-iodo-1-methyl-3-octylbenzimidazol-1-ium?
The canonical SMILES for 2-iodo-1-methyl-3-octylbenzimidazol-1-ium is CCCCCCCCn1c(I)[n+](C)c2ccccc21.
What is the InChIKey of 2-iodo-1-methyl-3-octylbenzimidazol-1-ium?
The InChIKey is AZVUGTIOMJBURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24IN2/c1-3-4-5-6-7-10-13-19-15-12-9-8-11-14(15)18(2)16(19)17/h8-9,11-12H,3-7,10,13H2,1-2H3/q+1.
What are the key properties of 2-iodo-1-methyl-3-octylbenzimidazol-1-ium?
2-iodo-1-methyl-3-octylbenzimidazol-1-ium has a molecular weight of 371.29 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-methyl-3-octylbenzimidazol-1-ium is sourced from PubChem (CID 135045436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).