5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium

C27H47N2+ — CID 3888461

IUPAC5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium
SMILESCCCCCCCCCn1c[n+](CCCCCCCCC)c2cc(C)c(C)cc21
InChIInChI=1S/C27H47N2/c1-5-7-9-11-13-15-17-19-28-23-29(20-18-16-14-12-10-8-6-2)27-22-25(4)24(3)21-26(27)28/h21-23H,5-20H2,1-4H3/q+1
InChIKeyZESNZUUIAKKVKA-UHFFFAOYSA-N
MW399.69 g/mol
LogP8.05
Rot. Bonds16

About 5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium

5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium (PubChem CID 3888461) has the molecular formula C27H47N2+ and a molecular weight of 399.69 g/mol. Its IUPAC name is 5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium.

Molecular Properties

Compound Name5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium
PubChem CID3888461
Molecular FormulaC27H47N2+
Molecular Weight399.69 g/mol
Exact Mass399.37
IUPAC Name5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium
SMILESCCCCCCCCCn1c[n+](CCCCCCCCC)c2cc(C)c(C)cc21
InChIInChI=1S/C27H47N2/c1-5-7-9-11-13-15-17-19-28-23-29(20-18-16-14-12-10-8-6-2)27-22-25(4)24(3)21-26(27)28/h21-23H,5-20H2,1-4H3/q+1
InChIKeyZESNZUUIAKKVKA-UHFFFAOYSA-N
XLogP8.05
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.69
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
2-[3-(2-aminoethyl)-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanamine bromide
CID 169452288
1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
CID 139045132
1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
2-methyl-1-nonadecyl-3-tetradecylimidazol-1-ium
CID 87896798

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium?
The IUPAC name of 5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium (CID 3888461) is 5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium.
What is the SMILES notation for 5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium?
The canonical SMILES for 5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium is CCCCCCCCCn1c[n+](CCCCCCCCC)c2cc(C)c(C)cc21.
What is the InChIKey of 5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium?
The InChIKey is ZESNZUUIAKKVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N2/c1-5-7-9-11-13-15-17-19-28-23-29(20-18-16-14-12-10-8-6-2)27-22-25(4)24(3)21-26(27)28/h21-23H,5-20H2,1-4H3/q+1.
What are the key properties of 5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium?
5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium has a molecular weight of 399.69 g/mol, XLogP of 8.05, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1,3-di(nonyl)benzimidazol-3-ium is sourced from PubChem (CID 3888461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).