1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium

C20H31N2+ — CID 87816507

IUPAC1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium
SMILESCCCCCCCn1cc[n+](CCCc2ccccc2)c1C
InChIInChI=1S/C20H31N2/c1-3-4-5-6-10-15-21-17-18-22(19(21)2)16-11-14-20-12-8-7-9-13-20/h7-9,12-13,17-18H,3-6,10-11,14-16H2,1-2H3/q+1
InChIKeyIZWWQKJFWTYCJV-UHFFFAOYSA-N
MW299.48 g/mol
LogP4.69
Rot. Bonds10

About 1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium

1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium (PubChem CID 87816507) has the molecular formula C20H31N2+ and a molecular weight of 299.48 g/mol. Its IUPAC name is 1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium.

Molecular Properties

Compound Name1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium
PubChem CID87816507
Molecular FormulaC20H31N2+
Molecular Weight299.48 g/mol
Exact Mass299.25
IUPAC Name1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium
SMILESCCCCCCCn1cc[n+](CCCc2ccccc2)c1C
InChIInChI=1S/C20H31N2/c1-3-4-5-6-10-15-21-17-18-22(19(21)2)16-11-14-20-12-8-7-9-13-20/h7-9,12-13,17-18H,3-6,10-11,14-16H2,1-2H3/q+1
InChIKeyIZWWQKJFWTYCJV-UHFFFAOYSA-N
XLogP4.69
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 54.69
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-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium
CID 87809209
1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium
CID 87897217
2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium
CID 87809616
2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87809005
1-decyl-2-hexadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87806574
2-butyl-1-(3-phenylpropyl)-3-tetradecylimidazol-1-ium
CID 87805108
2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium
CID 87808628
1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87896317
1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium
CID 87811505
2-dodecyl-1-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87810706
2-heptyl-1-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87811548
1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium
CID 87897104

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium?
The IUPAC name of 1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium (CID 87816507) is 1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium.
What is the SMILES notation for 1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium?
The canonical SMILES for 1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium is CCCCCCCn1cc[n+](CCCc2ccccc2)c1C.
What is the InChIKey of 1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium?
The InChIKey is IZWWQKJFWTYCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N2/c1-3-4-5-6-10-15-21-17-18-22(19(21)2)16-11-14-20-12-8-7-9-13-20/h7-9,12-13,17-18H,3-6,10-11,14-16H2,1-2H3/q+1.
What are the key properties of 1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium?
1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium has a molecular weight of 299.48 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium is sourced from PubChem (CID 87816507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).