[[(4-chlorophenyl)methylamino]-[cyclohexyl(propan-2-yl)amino]methylidene]-dimethylazanium

C19H31ClN3+ — CID 24778068

IUPAC[[(4-chlorophenyl)methylamino]-[cyclohexyl(propan-2-yl)amino]methylidene]-dimethylazanium
SMILESCC(C)N(C(NCc1ccc(Cl)cc1)=[N+](C)C)C1CCCCC1
InChIInChI=1S/C19H30ClN3/c1-15(2)23(18-8-6-5-7-9-18)19(22(3)4)21-14-16-10-12-17(20)13-11-16/h10-13,15,18H,5-9,14H2,1-4H3/p+1
InChIKeyXJJYCCQIXOJVOA-UHFFFAOYSA-O
MW336.93 g/mol
LogP4.10
Rot. Bonds4

About [[(4-chlorophenyl)methylamino]-[cyclohexyl(propan-2-yl)amino]methylidene]-dimethylazanium

[[(4-chlorophenyl)methylamino]-[cyclohexyl(propan-2-yl)amino]methylidene]-dimethylazanium (PubChem CID 24778068) has the molecular formula C19H31ClN3+ and a molecular weight of 336.93 g/mol. Its IUPAC name is [[(4-chlorophenyl)methylamino]-[cyclohexyl(propan-2-yl)amino]methylidene]-dimethylazanium.

Molecular Properties

Compound Name[[(4-chlorophenyl)methylamino]-[cyclohexyl(propan-2-yl)amino]methylidene]-dimethylazanium
PubChem CID24778068
Molecular FormulaC19H31ClN3+
Molecular Weight336.93 g/mol
Exact Mass336.22
IUPAC Name[[(4-chlorophenyl)methylamino]-[cyclohexyl(propan-2-yl)amino]methylidene]-dimethylazanium
SMILESCC(C)N(C(NCc1ccc(Cl)cc1)=[N+](C)C)C1CCCCC1
InChIInChI=1S/C19H30ClN3/c1-15(2)23(18-8-6-5-7-9-18)19(22(3)4)21-14-16-10-12-17(20)13-11-16/h10-13,15,18H,5-9,14H2,1-4H3/p+1
InChIKeyXJJYCCQIXOJVOA-UHFFFAOYSA-O
XLogP4.10
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.93
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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'}

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Frequently Asked Questions

What is the IUPAC name of [[(4-chlorophenyl)methylamino]-[cyclohexyl(propan-2-yl)amino]methylidene]-dimethylazanium?
The IUPAC name of [[(4-chlorophenyl)methylamino]-[cyclohexyl(propan-2-yl)amino]methylidene]-dimethylazanium (CID 24778068) is [[(4-chlorophenyl)methylamino]-[cyclohexyl(propan-2-yl)amino]methylidene]-dimethylazanium.
What is the SMILES notation for [[(4-chlorophenyl)methylamino]-[cyclohexyl(propan-2-yl)amino]methylidene]-dimethylazanium?
The canonical SMILES for [[(4-chlorophenyl)methylamino]-[cyclohexyl(propan-2-yl)amino]methylidene]-dimethylazanium is CC(C)N(C(NCc1ccc(Cl)cc1)=[N+](C)C)C1CCCCC1.
What is the InChIKey of [[(4-chlorophenyl)methylamino]-[cyclohexyl(propan-2-yl)amino]methylidene]-dimethylazanium?
The InChIKey is XJJYCCQIXOJVOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30ClN3/c1-15(2)23(18-8-6-5-7-9-18)19(22(3)4)21-14-16-10-12-17(20)13-11-16/h10-13,15,18H,5-9,14H2,1-4H3/p+1.
What are the key properties of [[(4-chlorophenyl)methylamino]-[cyclohexyl(propan-2-yl)amino]methylidene]-dimethylazanium?
[[(4-chlorophenyl)methylamino]-[cyclohexyl(propan-2-yl)amino]methylidene]-dimethylazanium has a molecular weight of 336.93 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4-chlorophenyl)methylamino]-[cyclohexyl(propan-2-yl)amino]methylidene]-dimethylazanium is sourced from PubChem (CID 24778068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).