2-methyl-5-(6-methylhept-6-enyl)-1-(4-methylpentyl)imidazol-3-ium

C18H31N2+ — CID 123564795

IUPAC2-methyl-5-(6-methylhept-6-enyl)-1-(4-methylpentyl)imidazol-3-ium
SMILESC=C(C)CCCCCC1=C=[N+]=C(C)N1CCCC(C)C
InChIInChI=1S/C18H31N2/c1-15(2)10-7-6-8-12-18-14-19-17(5)20(18)13-9-11-16(3)4/h16H,1,6-13H2,2-5H3/q+1
InChIKeyOUHMLOIZVAHOHL-UHFFFAOYSA-N
MW275.46 g/mol
LogP4.30
Rot. Bonds10

About 2-methyl-5-(6-methylhept-6-enyl)-1-(4-methylpentyl)imidazol-3-ium

2-methyl-5-(6-methylhept-6-enyl)-1-(4-methylpentyl)imidazol-3-ium (PubChem CID 123564795) has the molecular formula C18H31N2+ and a molecular weight of 275.46 g/mol. Its IUPAC name is 2-methyl-5-(6-methylhept-6-enyl)-1-(4-methylpentyl)imidazol-3-ium.

Molecular Properties

Compound Name2-methyl-5-(6-methylhept-6-enyl)-1-(4-methylpentyl)imidazol-3-ium
PubChem CID123564795
Molecular FormulaC18H31N2+
Molecular Weight275.46 g/mol
Exact Mass275.25
IUPAC Name2-methyl-5-(6-methylhept-6-enyl)-1-(4-methylpentyl)imidazol-3-ium
SMILESC=C(C)CCCCCC1=C=[N+]=C(C)N1CCCC(C)C
InChIInChI=1S/C18H31N2/c1-15(2)10-7-6-8-12-18-14-19-17(5)20(18)13-9-11-16(3)4/h16H,1,6-13H2,2-5H3/q+1
InChIKeyOUHMLOIZVAHOHL-UHFFFAOYSA-N
XLogP4.30
TPSA17.34 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 54.30
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_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(6-methylhept-6-enyl)-1-(4-methylpentyl)imidazol-3-ium?
The IUPAC name of 2-methyl-5-(6-methylhept-6-enyl)-1-(4-methylpentyl)imidazol-3-ium (CID 123564795) is 2-methyl-5-(6-methylhept-6-enyl)-1-(4-methylpentyl)imidazol-3-ium.
What is the SMILES notation for 2-methyl-5-(6-methylhept-6-enyl)-1-(4-methylpentyl)imidazol-3-ium?
The canonical SMILES for 2-methyl-5-(6-methylhept-6-enyl)-1-(4-methylpentyl)imidazol-3-ium is C=C(C)CCCCCC1=C=[N+]=C(C)N1CCCC(C)C.
What is the InChIKey of 2-methyl-5-(6-methylhept-6-enyl)-1-(4-methylpentyl)imidazol-3-ium?
The InChIKey is OUHMLOIZVAHOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N2/c1-15(2)10-7-6-8-12-18-14-19-17(5)20(18)13-9-11-16(3)4/h16H,1,6-13H2,2-5H3/q+1.
What are the key properties of 2-methyl-5-(6-methylhept-6-enyl)-1-(4-methylpentyl)imidazol-3-ium?
2-methyl-5-(6-methylhept-6-enyl)-1-(4-methylpentyl)imidazol-3-ium has a molecular weight of 275.46 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(6-methylhept-6-enyl)-1-(4-methylpentyl)imidazol-3-ium is sourced from PubChem (CID 123564795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).