2-methyl-1,3-bis(undec-10-enyl)imidazol-1-ium

C26H47N2+ — CID 57466198

IUPAC2-methyl-1,3-bis(undec-10-enyl)imidazol-1-ium
SMILESC=CCCCCCCCCCn1cc[n+](CCCCCCCCCC=C)c1C
InChIInChI=1S/C26H47N2/c1-4-6-8-10-12-14-16-18-20-22-27-24-25-28(26(27)3)23-21-19-17-15-13-11-9-7-5-2/h4-5,24-25H,1-2,6-23H2,3H3/q+1
InChIKeyAAQUFXNITCCDHA-UHFFFAOYSA-N
MW387.68 g/mol
LogP7.70
Rot. Bonds20

About 2-methyl-1,3-bis(undec-10-enyl)imidazol-1-ium

2-methyl-1,3-bis(undec-10-enyl)imidazol-1-ium (PubChem CID 57466198) has the molecular formula C26H47N2+ and a molecular weight of 387.68 g/mol. Its IUPAC name is 2-methyl-1,3-bis(undec-10-enyl)imidazol-1-ium.

Molecular Properties

Compound Name2-methyl-1,3-bis(undec-10-enyl)imidazol-1-ium
PubChem CID57466198
Molecular FormulaC26H47N2+
Molecular Weight387.68 g/mol
Exact Mass387.37
IUPAC Name2-methyl-1,3-bis(undec-10-enyl)imidazol-1-ium
SMILESC=CCCCCCCCCCn1cc[n+](CCCCCCCCCC=C)c1C
InChIInChI=1S/C26H47N2/c1-4-6-8-10-12-14-16-18-20-22-27-24-25-28(26(27)3)23-21-19-17-15-13-11-9-7-5-2/h4-5,24-25H,1-2,6-23H2,3H3/q+1
InChIKeyAAQUFXNITCCDHA-UHFFFAOYSA-N
XLogP7.70
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.68
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Hexadecyl-3-methylimidazolium Chloride
CID 2734231
1-Decyl-3-methylimidazolium Bromide
CID 22078297
1-Octyl-3-methylimidazolium chloride
CID 2734223
1-Dodecyl-3-methyl-1H-imidazol-3-ium Chloride
CID 2734227
1-Methyl-3-octadecylimidazolium hexafluorophosphate
CID 24944555
1-Dodecyl-3-methylimidazolium tetrafluoroborate
CID 46226173
1-Hexyl-3-methylimidazolium chloride
CID 2734163
1-Decyl-3-methylimidazolium chloride
CID 2734225
1-Hexyl-3-methylimidazolium Iodide
CID 12036651
1-nonyl-1H-imidazole
CID 193906
1H-Imidazole, 1-hexyl-
CID 3015660
1-Methyl-3-tetradecylimidazolium chloride
CID 2734229

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-bis(undec-10-enyl)imidazol-1-ium?
The IUPAC name of 2-methyl-1,3-bis(undec-10-enyl)imidazol-1-ium (CID 57466198) is 2-methyl-1,3-bis(undec-10-enyl)imidazol-1-ium.
What is the SMILES notation for 2-methyl-1,3-bis(undec-10-enyl)imidazol-1-ium?
The canonical SMILES for 2-methyl-1,3-bis(undec-10-enyl)imidazol-1-ium is C=CCCCCCCCCCn1cc[n+](CCCCCCCCCC=C)c1C.
What is the InChIKey of 2-methyl-1,3-bis(undec-10-enyl)imidazol-1-ium?
The InChIKey is AAQUFXNITCCDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N2/c1-4-6-8-10-12-14-16-18-20-22-27-24-25-28(26(27)3)23-21-19-17-15-13-11-9-7-5-2/h4-5,24-25H,1-2,6-23H2,3H3/q+1.
What are the key properties of 2-methyl-1,3-bis(undec-10-enyl)imidazol-1-ium?
2-methyl-1,3-bis(undec-10-enyl)imidazol-1-ium has a molecular weight of 387.68 g/mol, XLogP of 7.70, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-bis(undec-10-enyl)imidazol-1-ium is sourced from PubChem (CID 57466198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).