1,3-bis(6-methylheptyl)imidazol-1-ium

C19H37N2+ — CID 87129414

IUPAC1,3-bis(6-methylheptyl)imidazol-1-ium
SMILESCC(C)CCCCCn1cc[n+](CCCCCC(C)C)c1
InChIInChI=1S/C19H37N2/c1-18(2)11-7-5-9-13-20-15-16-21(17-20)14-10-6-8-12-19(3)4/h15-19H,5-14H2,1-4H3/q+1
InChIKeyUHQVQJWINUPBPM-UHFFFAOYSA-N
MW293.52 g/mol
LogP5.21
Rot. Bonds12

About 1,3-bis(6-methylheptyl)imidazol-1-ium

1,3-bis(6-methylheptyl)imidazol-1-ium (PubChem CID 87129414) has the molecular formula C19H37N2+ and a molecular weight of 293.52 g/mol. Its IUPAC name is 1,3-bis(6-methylheptyl)imidazol-1-ium.

Molecular Properties

Compound Name1,3-bis(6-methylheptyl)imidazol-1-ium
PubChem CID87129414
Molecular FormulaC19H37N2+
Molecular Weight293.52 g/mol
Exact Mass293.30
IUPAC Name1,3-bis(6-methylheptyl)imidazol-1-ium
SMILESCC(C)CCCCCn1cc[n+](CCCCCC(C)C)c1
InChIInChI=1S/C19H37N2/c1-18(2)11-7-5-9-13-20-15-16-21(17-20)14-10-6-8-12-19(3)4/h15-19H,5-14H2,1-4H3/q+1
InChIKeyUHQVQJWINUPBPM-UHFFFAOYSA-N
XLogP5.21
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 55.21
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-(6-methylheptyl)-3-pentadecylimidazol-1-ium
CID 87806501
1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium
CID 87805306
1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium
CID 87808430
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-methyl-3-(16-methylheptadecyl)imidazol-1-ium
CID 87433664
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(6-methylheptyl)imidazol-1-ium?
The IUPAC name of 1,3-bis(6-methylheptyl)imidazol-1-ium (CID 87129414) is 1,3-bis(6-methylheptyl)imidazol-1-ium.
What is the SMILES notation for 1,3-bis(6-methylheptyl)imidazol-1-ium?
The canonical SMILES for 1,3-bis(6-methylheptyl)imidazol-1-ium is CC(C)CCCCCn1cc[n+](CCCCCC(C)C)c1.
What is the InChIKey of 1,3-bis(6-methylheptyl)imidazol-1-ium?
The InChIKey is UHQVQJWINUPBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N2/c1-18(2)11-7-5-9-13-20-15-16-21(17-20)14-10-6-8-12-19(3)4/h15-19H,5-14H2,1-4H3/q+1.
What are the key properties of 1,3-bis(6-methylheptyl)imidazol-1-ium?
1,3-bis(6-methylheptyl)imidazol-1-ium has a molecular weight of 293.52 g/mol, XLogP of 5.21, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(6-methylheptyl)imidazol-1-ium is sourced from PubChem (CID 87129414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).