1-decyl-2-hexadecyl-3-phenylimidazol-1-ium

C35H61N2+ — CID 87897290

IUPAC1-decyl-2-hexadecyl-3-phenylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCc1n(-c2ccccc2)cc[n+]1CCCCCCCCCC
InChIInChI=1S/C35H61N2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-26-30-35-36(31-27-22-20-12-10-8-6-4-2)32-33-37(35)34-28-24-23-25-29-34/h23-25,28-29,32-33H,3-22,26-27,30-31H2,1-2H3/q+1
InChIKeyXAAPTRVTBLTGSW-UHFFFAOYSA-N
MW509.89 g/mol
LogP10.93
Rot. Bonds25

About 1-decyl-2-hexadecyl-3-phenylimidazol-1-ium

1-decyl-2-hexadecyl-3-phenylimidazol-1-ium (PubChem CID 87897290) has the molecular formula C35H61N2+ and a molecular weight of 509.89 g/mol. Its IUPAC name is 1-decyl-2-hexadecyl-3-phenylimidazol-1-ium.

Molecular Properties

Compound Name1-decyl-2-hexadecyl-3-phenylimidazol-1-ium
PubChem CID87897290
Molecular FormulaC35H61N2+
Molecular Weight509.89 g/mol
Exact Mass509.48
IUPAC Name1-decyl-2-hexadecyl-3-phenylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCc1n(-c2ccccc2)cc[n+]1CCCCCCCCCC
InChIInChI=1S/C35H61N2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-26-30-35-36(31-27-22-20-12-10-8-6-4-2)32-33-37(35)34-28-24-23-25-29-34/h23-25,28-29,32-33H,3-22,26-27,30-31H2,1-2H3/q+1
InChIKeyXAAPTRVTBLTGSW-UHFFFAOYSA-N
XLogP10.93
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.89
LogP ≤ 510.93
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-pentadecyl-3-phenyl-2-undecylimidazol-1-ium
CID 87810411
1-octadecyl-2-pentadecyl-3-phenylimidazol-1-ium
CID 87806987
1-dodecyl-2-pentyl-3-phenylimidazol-1-ium
CID 87811153
1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897585
2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium
CID 87896052
1-decyl-2-nonyl-3-phenylimidazol-1-ium
CID 87808367
1-butyl-3-phenyl-2-undecylimidazol-1-ium
CID 87808262
1-phenyl-3-propyl-2-undecylimidazol-3-ium
CID 87809743
2-octadecyl-1-phenyl-3-propylimidazol-3-ium
CID 87807907
1-ethyl-2-nonyl-3-phenylimidazol-1-ium
CID 87809089
2-ethyl-1-octadecyl-3-phenylimidazol-1-ium
CID 87807055
2-ethyl-1-phenyl-3-tetradecylimidazol-3-ium
CID 87806792

Frequently Asked Questions

What is the IUPAC name of 1-decyl-2-hexadecyl-3-phenylimidazol-1-ium?
The IUPAC name of 1-decyl-2-hexadecyl-3-phenylimidazol-1-ium (CID 87897290) is 1-decyl-2-hexadecyl-3-phenylimidazol-1-ium.
What is the SMILES notation for 1-decyl-2-hexadecyl-3-phenylimidazol-1-ium?
The canonical SMILES for 1-decyl-2-hexadecyl-3-phenylimidazol-1-ium is CCCCCCCCCCCCCCCCc1n(-c2ccccc2)cc[n+]1CCCCCCCCCC.
What is the InChIKey of 1-decyl-2-hexadecyl-3-phenylimidazol-1-ium?
The InChIKey is XAAPTRVTBLTGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61N2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-26-30-35-36(31-27-22-20-12-10-8-6-4-2)32-33-37(35)34-28-24-23-25-29-34/h23-25,28-29,32-33H,3-22,26-27,30-31H2,1-2H3/q+1.
What are the key properties of 1-decyl-2-hexadecyl-3-phenylimidazol-1-ium?
1-decyl-2-hexadecyl-3-phenylimidazol-1-ium has a molecular weight of 509.89 g/mol, XLogP of 10.93, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2-hexadecyl-3-phenylimidazol-1-ium is sourced from PubChem (CID 87897290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).