1-butyl-N-[3-[2-[4-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-methylpyridine-2-carboxamide

C35H38F6N5O2+ — CID 176529317

IUPAC1-butyl-N-[3-[2-[4-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-methylpyridine-2-carboxamide
SMILESCCCCN1C=CC(C)=C=C1C(=O)Nc1cccc(C(c2ccc(NC(=O)c3n(CCCC)cc[n+]3C)cc2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C35H37F6N5O2/c1-5-7-17-45-19-16-24(3)22-29(45)30(47)43-28-11-9-10-26(23-28)33(34(36,37)38,35(39,40)41)25-12-14-27(15-13-25)42-31(48)32-44(4)20-21-46(32)18-8-6-2/h9-16,19-21,23H,5-8,17-18H2,1-4H3,(H-,42,43,47,48)/p+1
InChIKeyGBQKJOKXLJUZNS-UHFFFAOYSA-O
MW674.71 g/mol
LogP7.77
Rot. Bonds12

About 1-butyl-N-[3-[2-[4-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-methylpyridine-2-carboxamide

1-butyl-N-[3-[2-[4-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-methylpyridine-2-carboxamide (PubChem CID 176529317) has the molecular formula C35H38F6N5O2+ and a molecular weight of 674.71 g/mol. Its IUPAC name is 1-butyl-N-[3-[2-[4-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[3-[2-[4-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-methylpyridine-2-carboxamide
PubChem CID176529317
Molecular FormulaC35H38F6N5O2+
Molecular Weight674.71 g/mol
Exact Mass674.29
IUPAC Name1-butyl-N-[3-[2-[4-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-methylpyridine-2-carboxamide
SMILESCCCCN1C=CC(C)=C=C1C(=O)Nc1cccc(C(c2ccc(NC(=O)c3n(CCCC)cc[n+]3C)cc2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C35H37F6N5O2/c1-5-7-17-45-19-16-24(3)22-29(45)30(47)43-28-11-9-10-26(23-28)33(34(36,37)38,35(39,40)41)25-12-14-27(15-13-25)42-31(48)32-44(4)20-21-46(32)18-8-6-2/h9-16,19-21,23H,5-8,17-18H2,1-4H3,(H-,42,43,47,48)/p+1
InChIKeyGBQKJOKXLJUZNS-UHFFFAOYSA-O
XLogP7.77
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.71
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-butyl-N-[3-[2-[4-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-methylpyridine-2-carboxamide with MolForge

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Related Compounds

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
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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[3-[2-[4-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-methylpyridine-2-carboxamide?
The IUPAC name of 1-butyl-N-[3-[2-[4-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-methylpyridine-2-carboxamide (CID 176529317) is 1-butyl-N-[3-[2-[4-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-methylpyridine-2-carboxamide.
What is the SMILES notation for 1-butyl-N-[3-[2-[4-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-methylpyridine-2-carboxamide?
The canonical SMILES for 1-butyl-N-[3-[2-[4-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-methylpyridine-2-carboxamide is CCCCN1C=CC(C)=C=C1C(=O)Nc1cccc(C(c2ccc(NC(=O)c3n(CCCC)cc[n+]3C)cc2)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 1-butyl-N-[3-[2-[4-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-methylpyridine-2-carboxamide?
The InChIKey is GBQKJOKXLJUZNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H37F6N5O2/c1-5-7-17-45-19-16-24(3)22-29(45)30(47)43-28-11-9-10-26(23-28)33(34(36,37)38,35(39,40)41)25-12-14-27(15-13-25)42-31(48)32-44(4)20-21-46(32)18-8-6-2/h9-16,19-21,23H,5-8,17-18H2,1-4H3,(H-,42,43,47,48)/p+1.
What are the key properties of 1-butyl-N-[3-[2-[4-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-methylpyridine-2-carboxamide?
1-butyl-N-[3-[2-[4-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-methylpyridine-2-carboxamide has a molecular weight of 674.71 g/mol, XLogP of 7.77, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[3-[2-[4-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 176529317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).