1-methyl-3-(3,3,4-trimethylpentyl)imidazol-1-ium

C12H23N2+ — CID 149479710

IUPAC1-methyl-3-(3,3,4-trimethylpentyl)imidazol-1-ium
SMILESCC(C)C(C)(C)CCn1cc[n+](C)c1
InChIInChI=1S/C12H23N2/c1-11(2)12(3,4)6-7-14-9-8-13(5)10-14/h8-11H,6-7H2,1-5H3/q+1
InChIKeyKHQCNDPTMMYCOC-UHFFFAOYSA-N
MW195.33 g/mol
LogP2.38
Rot. Bonds4

About 1-methyl-3-(3,3,4-trimethylpentyl)imidazol-1-ium

1-methyl-3-(3,3,4-trimethylpentyl)imidazol-1-ium (PubChem CID 149479710) has the molecular formula C12H23N2+ and a molecular weight of 195.33 g/mol. Its IUPAC name is 1-methyl-3-(3,3,4-trimethylpentyl)imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-(3,3,4-trimethylpentyl)imidazol-1-ium
PubChem CID149479710
Molecular FormulaC12H23N2+
Molecular Weight195.33 g/mol
Exact Mass195.19
IUPAC Name1-methyl-3-(3,3,4-trimethylpentyl)imidazol-1-ium
SMILESCC(C)C(C)(C)CCn1cc[n+](C)c1
InChIInChI=1S/C12H23N2/c1-11(2)12(3,4)6-7-14-9-8-13(5)10-14/h8-11H,6-7H2,1-5H3/q+1
InChIKeyKHQCNDPTMMYCOC-UHFFFAOYSA-N
XLogP2.38
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3,3,4-trimethylpentyl)imidazol-1-ium?
The IUPAC name of 1-methyl-3-(3,3,4-trimethylpentyl)imidazol-1-ium (CID 149479710) is 1-methyl-3-(3,3,4-trimethylpentyl)imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-(3,3,4-trimethylpentyl)imidazol-1-ium?
The canonical SMILES for 1-methyl-3-(3,3,4-trimethylpentyl)imidazol-1-ium is CC(C)C(C)(C)CCn1cc[n+](C)c1.
What is the InChIKey of 1-methyl-3-(3,3,4-trimethylpentyl)imidazol-1-ium?
The InChIKey is KHQCNDPTMMYCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2/c1-11(2)12(3,4)6-7-14-9-8-13(5)10-14/h8-11H,6-7H2,1-5H3/q+1.
What are the key properties of 1-methyl-3-(3,3,4-trimethylpentyl)imidazol-1-ium?
1-methyl-3-(3,3,4-trimethylpentyl)imidazol-1-ium has a molecular weight of 195.33 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3,3,4-trimethylpentyl)imidazol-1-ium is sourced from PubChem (CID 149479710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).