1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide

C26H42N3O+ — CID 146551973

IUPAC1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide
SMILESCCCCCCCCn1cc[n+](CCCCCCCC)c1C(=O)Nc1ccccc1
InChIInChI=1S/C26H41N3O/c1-3-5-7-9-11-16-20-28-22-23-29(21-17-12-10-8-6-4-2)26(28)25(30)27-24-18-14-13-15-19-24/h13-15,18-19,22-23H,3-12,16-17,20-21H2,1-2H3/p+1
InChIKeyQHXQKLAKJMIICF-UHFFFAOYSA-O
MW412.64 g/mol
LogP6.75
Rot. Bonds16

About 1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide

1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide (PubChem CID 146551973) has the molecular formula C26H42N3O+ and a molecular weight of 412.64 g/mol. Its IUPAC name is 1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide.

Molecular Properties

Compound Name1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide
PubChem CID146551973
Molecular FormulaC26H42N3O+
Molecular Weight412.64 g/mol
Exact Mass412.33
IUPAC Name1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide
SMILESCCCCCCCCn1cc[n+](CCCCCCCC)c1C(=O)Nc1ccccc1
InChIInChI=1S/C26H41N3O/c1-3-5-7-9-11-16-20-28-22-23-29(21-17-12-10-8-6-4-2)26(28)25(30)27-24-18-14-13-15-19-24/h13-15,18-19,22-23H,3-12,16-17,20-21H2,1-2H3/p+1
InChIKeyQHXQKLAKJMIICF-UHFFFAOYSA-O
XLogP6.75
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-dihexylimidazol-1-ium-2-carboxylic acid
CID 142550559
1,3-didodecylimidazol-1-ium-2-carboxylate
CID 142550600
tris(1-butyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);tris(1,3-dimethyl-N-phenylimidazol-1-ium-2-carboxamide);tris(1-ethyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);propane
CID 160965683
1-decyl-2-phenyl-3-tridecylimidazol-3-ium
CID 87811425
1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium
CID 87805437
1-heptyl-3-nonyl-2-phenylimidazol-1-ium
CID 87811198
1-nonadecyl-3-octyl-2-phenylimidazol-1-ium
CID 87897127
1,3-dibutylimidazol-1-ium-2-carboxylic acid
CID 58307877
1-butyl-2-phenyl-3-tetradecylimidazol-3-ium
CID 87811205
1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium
CID 91388289
1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium
CID 91510858
1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium
CID 90751496

Frequently Asked Questions

What is the IUPAC name of 1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide?
The IUPAC name of 1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide (CID 146551973) is 1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide.
What is the SMILES notation for 1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide?
The canonical SMILES for 1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide is CCCCCCCCn1cc[n+](CCCCCCCC)c1C(=O)Nc1ccccc1.
What is the InChIKey of 1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide?
The InChIKey is QHXQKLAKJMIICF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H41N3O/c1-3-5-7-9-11-16-20-28-22-23-29(21-17-12-10-8-6-4-2)26(28)25(30)27-24-18-14-13-15-19-24/h13-15,18-19,22-23H,3-12,16-17,20-21H2,1-2H3/p+1.
What are the key properties of 1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide?
1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide has a molecular weight of 412.64 g/mol, XLogP of 6.75, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide is sourced from PubChem (CID 146551973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).