N-(1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)-1-[2-[2-[2-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]ethyl]phenyl]methanimine oxide

C32H44N6O2+2 — CID 153315494

IUPACN-(1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)-1-[2-[2-[2-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]ethyl]phenyl]methanimine oxide
SMILESCCCCN1CC[N+](C)=C1/[N+]([O-])=C\c1ccccc1CCc1ccccc1NC(=O)c1n(CCCC)cc[n+]1C
InChIInChI=1S/C32H43N6O2/c1-5-7-19-36-23-21-34(3)31(36)30(39)33-29-16-12-11-14-27(29)18-17-26-13-9-10-15-28(26)25-38(40)32-35(4)22-24-37(32)20-8-6-2/h9-16,21,23,25H,5-8,17-20,22,24H2,1-4H3/q+1/p+1/b38-25+
InChIKeyAKMSNQWOFLSKHD-XPGZBYHPSA-O
MW544.74 g/mol
LogP4.19
Rot. Bonds12

About N-(1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)-1-[2-[2-[2-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]ethyl]phenyl]methanimine oxide

N-(1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)-1-[2-[2-[2-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]ethyl]phenyl]methanimine oxide (PubChem CID 153315494) has the molecular formula C32H44N6O2+2 and a molecular weight of 544.74 g/mol. Its IUPAC name is N-(1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)-1-[2-[2-[2-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]ethyl]phenyl]methanimine oxide.

Molecular Properties

Compound NameN-(1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)-1-[2-[2-[2-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]ethyl]phenyl]methanimine oxide
PubChem CID153315494
Molecular FormulaC32H44N6O2+2
Molecular Weight544.74 g/mol
Exact Mass544.35
IUPAC NameN-(1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)-1-[2-[2-[2-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]ethyl]phenyl]methanimine oxide
SMILESCCCCN1CC[N+](C)=C1/[N+]([O-])=C\c1ccccc1CCc1ccccc1NC(=O)c1n(CCCC)cc[n+]1C
InChIInChI=1S/C32H43N6O2/c1-5-7-19-36-23-21-34(3)31(36)30(39)33-29-16-12-11-14-27(29)18-17-26-13-9-10-15-28(26)25-38(40)32-35(4)22-24-37(32)20-8-6-2/h9-16,21,23,25H,5-8,17-20,22,24H2,1-4H3/q+1/p+1/b38-25+
InChIKeyAKMSNQWOFLSKHD-XPGZBYHPSA-O
XLogP4.19
TPSA70.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)-1-[2-[2-[2-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]ethyl]phenyl]methanimine oxide 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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(2-pentylphenyl)carbamothioic S-acid
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(2-heptadecylphenyl)carbamic acid
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1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate
CID 138678018
1-methyl-2-oxo-N-(2-propylphenyl)pyridine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)-1-[2-[2-[2-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]ethyl]phenyl]methanimine oxide?
The IUPAC name of N-(1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)-1-[2-[2-[2-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]ethyl]phenyl]methanimine oxide (CID 153315494) is N-(1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)-1-[2-[2-[2-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]ethyl]phenyl]methanimine oxide.
What is the SMILES notation for N-(1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)-1-[2-[2-[2-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]ethyl]phenyl]methanimine oxide?
The canonical SMILES for N-(1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)-1-[2-[2-[2-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]ethyl]phenyl]methanimine oxide is CCCCN1CC[N+](C)=C1/[N+]([O-])=C\c1ccccc1CCc1ccccc1NC(=O)c1n(CCCC)cc[n+]1C.
What is the InChIKey of N-(1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)-1-[2-[2-[2-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]ethyl]phenyl]methanimine oxide?
The InChIKey is AKMSNQWOFLSKHD-XPGZBYHPSA-O. The full InChI is InChI=1S/C32H43N6O2/c1-5-7-19-36-23-21-34(3)31(36)30(39)33-29-16-12-11-14-27(29)18-17-26-13-9-10-15-28(26)25-38(40)32-35(4)22-24-37(32)20-8-6-2/h9-16,21,23,25H,5-8,17-20,22,24H2,1-4H3/q+1/p+1/b38-25+.
What are the key properties of N-(1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)-1-[2-[2-[2-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]ethyl]phenyl]methanimine oxide?
N-(1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)-1-[2-[2-[2-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]ethyl]phenyl]methanimine oxide has a molecular weight of 544.74 g/mol, XLogP of 4.19, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)-1-[2-[2-[2-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]ethyl]phenyl]methanimine oxide is sourced from PubChem (CID 153315494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).