1-heptyl-3-nonyl-2-phenylimidazol-1-ium

C25H41N2+ — CID 87811198

IUPAC1-heptyl-3-nonyl-2-phenylimidazol-1-ium
SMILESCCCCCCCCCn1cc[n+](CCCCCCC)c1-c1ccccc1
InChIInChI=1S/C25H41N2/c1-3-5-7-9-10-12-17-21-27-23-22-26(20-16-11-8-6-4-2)25(27)24-18-14-13-15-19-24/h13-15,18-19,22-23H,3-12,16-17,20-21H2,1-2H3/q+1
InChIKeyHTVUBFGWOOZLFP-UHFFFAOYSA-N
MW369.62 g/mol
LogP7.16
Rot. Bonds15

About 1-heptyl-3-nonyl-2-phenylimidazol-1-ium

1-heptyl-3-nonyl-2-phenylimidazol-1-ium (PubChem CID 87811198) has the molecular formula C25H41N2+ and a molecular weight of 369.62 g/mol. Its IUPAC name is 1-heptyl-3-nonyl-2-phenylimidazol-1-ium.

Molecular Properties

Compound Name1-heptyl-3-nonyl-2-phenylimidazol-1-ium
PubChem CID87811198
Molecular FormulaC25H41N2+
Molecular Weight369.62 g/mol
Exact Mass369.33
IUPAC Name1-heptyl-3-nonyl-2-phenylimidazol-1-ium
SMILESCCCCCCCCCn1cc[n+](CCCCCCC)c1-c1ccccc1
InChIInChI=1S/C25H41N2/c1-3-5-7-9-10-12-17-21-27-23-22-26(20-16-11-8-6-4-2)25(27)24-18-14-13-15-19-24/h13-15,18-19,22-23H,3-12,16-17,20-21H2,1-2H3/q+1
InChIKeyHTVUBFGWOOZLFP-UHFFFAOYSA-N
XLogP7.16
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.62
LogP ≤ 57.16
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-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium
CID 87805437
1-decyl-2-phenyl-3-tridecylimidazol-3-ium
CID 87811425
1-nonadecyl-3-octyl-2-phenylimidazol-1-ium
CID 87897127
1-butyl-2-phenyl-3-tetradecylimidazol-3-ium
CID 87811205
1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87808151
1-butyl-2-phenyl-3-propylimidazol-3-ium
CID 87806306
1-benzyl-3-heptyl-2-phenylimidazol-1-ium
CID 87811611
1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium
CID 91388289
1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium
CID 90751496
1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium
CID 91510858
1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium
CID 10074945
1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium
CID 10072489

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-nonyl-2-phenylimidazol-1-ium?
The IUPAC name of 1-heptyl-3-nonyl-2-phenylimidazol-1-ium (CID 87811198) is 1-heptyl-3-nonyl-2-phenylimidazol-1-ium.
What is the SMILES notation for 1-heptyl-3-nonyl-2-phenylimidazol-1-ium?
The canonical SMILES for 1-heptyl-3-nonyl-2-phenylimidazol-1-ium is CCCCCCCCCn1cc[n+](CCCCCCC)c1-c1ccccc1.
What is the InChIKey of 1-heptyl-3-nonyl-2-phenylimidazol-1-ium?
The InChIKey is HTVUBFGWOOZLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N2/c1-3-5-7-9-10-12-17-21-27-23-22-26(20-16-11-8-6-4-2)25(27)24-18-14-13-15-19-24/h13-15,18-19,22-23H,3-12,16-17,20-21H2,1-2H3/q+1.
What are the key properties of 1-heptyl-3-nonyl-2-phenylimidazol-1-ium?
1-heptyl-3-nonyl-2-phenylimidazol-1-ium has a molecular weight of 369.62 g/mol, XLogP of 7.16, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-nonyl-2-phenylimidazol-1-ium is sourced from PubChem (CID 87811198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).