1-butyl-N-[3-[[(1-butyl-3-methylimidazol-3-ium-2-yl)-oxidomethylidene]amino]-4-methylcyclohexyl]-3-methylimidazol-3-ium-2-carboximidate

C25H40N6O2 — CID 154593810

IUPAC1-butyl-N-[3-[[(1-butyl-3-methylimidazol-3-ium-2-yl)-oxidomethylidene]amino]-4-methylcyclohexyl]-3-methylimidazol-3-ium-2-carboximidate
SMILESCCCCn1cc[n+](C)c1/C([O-])=N/C1CCC(C)C(/N=C(\[O-])c2n(CCCC)cc[n+]2C)C1
InChIInChI=1S/C25H40N6O2/c1-6-8-12-30-16-14-28(4)24(30)22(32)26-20-11-10-19(3)21(18-20)27-23(33)25-29(5)15-17-31(25)13-9-7-2/h14-17,19-21H,6-13,18H2,1-5H3
InChIKeyASPZISZGIHZIFM-UHFFFAOYSA-N
MW456.64 g/mol
LogP1.01
Rot. Bonds10

About 1-butyl-N-[3-[[(1-butyl-3-methylimidazol-3-ium-2-yl)-oxidomethylidene]amino]-4-methylcyclohexyl]-3-methylimidazol-3-ium-2-carboximidate

1-butyl-N-[3-[[(1-butyl-3-methylimidazol-3-ium-2-yl)-oxidomethylidene]amino]-4-methylcyclohexyl]-3-methylimidazol-3-ium-2-carboximidate (PubChem CID 154593810) has the molecular formula C25H40N6O2 and a molecular weight of 456.64 g/mol. Its IUPAC name is 1-butyl-N-[3-[[(1-butyl-3-methylimidazol-3-ium-2-yl)-oxidomethylidene]amino]-4-methylcyclohexyl]-3-methylimidazol-3-ium-2-carboximidate.

Molecular Properties

Compound Name1-butyl-N-[3-[[(1-butyl-3-methylimidazol-3-ium-2-yl)-oxidomethylidene]amino]-4-methylcyclohexyl]-3-methylimidazol-3-ium-2-carboximidate
PubChem CID154593810
Molecular FormulaC25H40N6O2
Molecular Weight456.64 g/mol
Exact Mass456.32
IUPAC Name1-butyl-N-[3-[[(1-butyl-3-methylimidazol-3-ium-2-yl)-oxidomethylidene]amino]-4-methylcyclohexyl]-3-methylimidazol-3-ium-2-carboximidate
SMILESCCCCn1cc[n+](C)c1/C([O-])=N/C1CCC(C)C(/N=C(\[O-])c2n(CCCC)cc[n+]2C)C1
InChIInChI=1S/C25H40N6O2/c1-6-8-12-30-16-14-28(4)24(30)22(32)26-20-11-10-19(3)21(18-20)27-23(33)25-29(5)15-17-31(25)13-9-7-2/h14-17,19-21H,6-13,18H2,1-5H3
InChIKeyASPZISZGIHZIFM-UHFFFAOYSA-N
XLogP1.01
TPSA88.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-butyl-N-[3-[[(1-butyl-3-methylimidazol-3-ium-2-yl)-oxidomethylidene]amino]-4-methylcyclohexyl]-3-methylimidazol-3-ium-2-carboximidate with MolForge

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Related Compounds

1-butyl-3-methylimidazol-3-ium-2-carboxylic acid
CID 11954670
N-cyclohexyl-1-ethyl-3-methylimidazol-3-ium-2-carboximidate
CID 153315476
1-methyl-3-octadecylimidazol-1-ium-2-carboxylate
CID 152705349
N-cyclopentyl-1,3-dimethylimidazol-1-ium-2-carboximidate
CID 138726009
1-butyl-3-methylimidazol-3-ium-2-carboxylate;1,3-dioxan-2-one
CID 160724922
1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11215194
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
(1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride
CID 121467547
bis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate
CID 91051628
1-butyl-2,3-dimethylimidazol-3-ium benzoate
CID 87436248
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[3-[[(1-butyl-3-methylimidazol-3-ium-2-yl)-oxidomethylidene]amino]-4-methylcyclohexyl]-3-methylimidazol-3-ium-2-carboximidate?
The IUPAC name of 1-butyl-N-[3-[[(1-butyl-3-methylimidazol-3-ium-2-yl)-oxidomethylidene]amino]-4-methylcyclohexyl]-3-methylimidazol-3-ium-2-carboximidate (CID 154593810) is 1-butyl-N-[3-[[(1-butyl-3-methylimidazol-3-ium-2-yl)-oxidomethylidene]amino]-4-methylcyclohexyl]-3-methylimidazol-3-ium-2-carboximidate.
What is the SMILES notation for 1-butyl-N-[3-[[(1-butyl-3-methylimidazol-3-ium-2-yl)-oxidomethylidene]amino]-4-methylcyclohexyl]-3-methylimidazol-3-ium-2-carboximidate?
The canonical SMILES for 1-butyl-N-[3-[[(1-butyl-3-methylimidazol-3-ium-2-yl)-oxidomethylidene]amino]-4-methylcyclohexyl]-3-methylimidazol-3-ium-2-carboximidate is CCCCn1cc[n+](C)c1/C([O-])=N/C1CCC(C)C(/N=C(\[O-])c2n(CCCC)cc[n+]2C)C1.
What is the InChIKey of 1-butyl-N-[3-[[(1-butyl-3-methylimidazol-3-ium-2-yl)-oxidomethylidene]amino]-4-methylcyclohexyl]-3-methylimidazol-3-ium-2-carboximidate?
The InChIKey is ASPZISZGIHZIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O2/c1-6-8-12-30-16-14-28(4)24(30)22(32)26-20-11-10-19(3)21(18-20)27-23(33)25-29(5)15-17-31(25)13-9-7-2/h14-17,19-21H,6-13,18H2,1-5H3.
What are the key properties of 1-butyl-N-[3-[[(1-butyl-3-methylimidazol-3-ium-2-yl)-oxidomethylidene]amino]-4-methylcyclohexyl]-3-methylimidazol-3-ium-2-carboximidate?
1-butyl-N-[3-[[(1-butyl-3-methylimidazol-3-ium-2-yl)-oxidomethylidene]amino]-4-methylcyclohexyl]-3-methylimidazol-3-ium-2-carboximidate has a molecular weight of 456.64 g/mol, XLogP of 1.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[3-[[(1-butyl-3-methylimidazol-3-ium-2-yl)-oxidomethylidene]amino]-4-methylcyclohexyl]-3-methylimidazol-3-ium-2-carboximidate is sourced from PubChem (CID 154593810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).