1-methyl-3-octyl-2-undecylimidazol-1-ium

C23H45N2+ — CID 87895741

IUPAC1-methyl-3-octyl-2-undecylimidazol-1-ium
SMILESCCCCCCCCCCCc1n(CCCCCCCC)cc[n+]1C
InChIInChI=1S/C23H45N2/c1-4-6-8-10-12-13-14-15-17-19-23-24(3)21-22-25(23)20-18-16-11-9-7-5-2/h21-22H,4-20H2,1-3H3/q+1
InChIKeyUIROSFFPHYXQSB-UHFFFAOYSA-N
MW349.63 g/mol
LogP6.75
Rot. Bonds17

About 1-methyl-3-octyl-2-undecylimidazol-1-ium

1-methyl-3-octyl-2-undecylimidazol-1-ium (PubChem CID 87895741) has the molecular formula C23H45N2+ and a molecular weight of 349.63 g/mol. Its IUPAC name is 1-methyl-3-octyl-2-undecylimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-octyl-2-undecylimidazol-1-ium
PubChem CID87895741
Molecular FormulaC23H45N2+
Molecular Weight349.63 g/mol
Exact Mass349.36
IUPAC Name1-methyl-3-octyl-2-undecylimidazol-1-ium
SMILESCCCCCCCCCCCc1n(CCCCCCCC)cc[n+]1C
InChIInChI=1S/C23H45N2/c1-4-6-8-10-12-13-14-15-17-19-23-24(3)21-22-25(23)20-18-16-11-9-7-5-2/h21-22H,4-20H2,1-3H3/q+1
InChIKeyUIROSFFPHYXQSB-UHFFFAOYSA-N
XLogP6.75
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.63
LogP ≤ 56.75
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-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602
1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium
CID 87807119
2-decyl-1-methyl-3-undecylimidazol-1-ium
CID 87809509
2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium
CID 87806315
1-dodecyl-3-methyl-2-octylimidazol-3-ium
CID 87810442
1-methyl-3-nonyl-2-undecylimidazol-1-ium
CID 87809117
2-heptadecyl-1-methyl-3-pentadecylimidazol-1-ium
CID 87807289
2-hexyl-1-methyl-3-undecylimidazol-1-ium
CID 87807929
2-decyl-1-hexadecyl-3-methylimidazol-3-ium
CID 87806952
1,2-dihexyl-3-methylimidazol-3-ium chloride
CID 175553406
1-methyl-3-pentyl-2-propylimidazol-1-ium
CID 87808273
1-ethyl-2-hexyl-3-methylimidazol-3-ium
CID 87811306

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octyl-2-undecylimidazol-1-ium?
The IUPAC name of 1-methyl-3-octyl-2-undecylimidazol-1-ium (CID 87895741) is 1-methyl-3-octyl-2-undecylimidazol-1-ium.
What is the SMILES notation for 1-methyl-3-octyl-2-undecylimidazol-1-ium?
The canonical SMILES for 1-methyl-3-octyl-2-undecylimidazol-1-ium is CCCCCCCCCCCc1n(CCCCCCCC)cc[n+]1C.
What is the InChIKey of 1-methyl-3-octyl-2-undecylimidazol-1-ium?
The InChIKey is UIROSFFPHYXQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N2/c1-4-6-8-10-12-13-14-15-17-19-23-24(3)21-22-25(23)20-18-16-11-9-7-5-2/h21-22H,4-20H2,1-3H3/q+1.
What are the key properties of 1-methyl-3-octyl-2-undecylimidazol-1-ium?
1-methyl-3-octyl-2-undecylimidazol-1-ium has a molecular weight of 349.63 g/mol, XLogP of 6.75, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octyl-2-undecylimidazol-1-ium is sourced from PubChem (CID 87895741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).