4-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]cyclohexane-1,4-diamine;molecular hydrogen;chloride

C17H27ClN6 — CID 162096134

IUPAC4-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]cyclohexane-1,4-diamine;molecular hydrogen;chloride
SMILESCn1cc[n+](C)c1/N=N/c1ccc(NC2CCC(N)CC2)cc1.[Cl-].[H][H]
InChIInChI=1S/C17H24N6.ClH.H2/c1-22-11-12-23(2)17(22)21-20-16-9-7-15(8-10-16)19-14-5-3-13(18)4-6-14;;/h7-14H,3-6,18H2,1-2H3;2*1H
InChIKeyVTKLTIUWNSAQBX-UHFFFAOYSA-N
MW350.90 g/mol
LogP0.20
Rot. Bonds4

About 4-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]cyclohexane-1,4-diamine;molecular hydrogen;chloride

4-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]cyclohexane-1,4-diamine;molecular hydrogen;chloride (PubChem CID 162096134) has the molecular formula C17H27ClN6 and a molecular weight of 350.90 g/mol. Its IUPAC name is 4-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]cyclohexane-1,4-diamine;molecular hydrogen;chloride.

Molecular Properties

Compound Name4-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]cyclohexane-1,4-diamine;molecular hydrogen;chloride
PubChem CID162096134
Molecular FormulaC17H27ClN6
Molecular Weight350.90 g/mol
Exact Mass350.20
IUPAC Name4-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]cyclohexane-1,4-diamine;molecular hydrogen;chloride
SMILESCn1cc[n+](C)c1/N=N/c1ccc(NC2CCC(N)CC2)cc1.[Cl-].[H][H]
InChIInChI=1S/C17H24N6.ClH.H2/c1-22-11-12-23(2)17(22)21-20-16-9-7-15(8-10-16)19-14-5-3-13(18)4-6-14;;/h7-14H,3-6,18H2,1-2H3;2*1H
InChIKeyVTKLTIUWNSAQBX-UHFFFAOYSA-N
XLogP0.20
TPSA71.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.90
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]cyclohexane-1,4-diamine;molecular hydrogen;chloride?
The IUPAC name of 4-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]cyclohexane-1,4-diamine;molecular hydrogen;chloride (CID 162096134) is 4-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]cyclohexane-1,4-diamine;molecular hydrogen;chloride.
What is the SMILES notation for 4-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]cyclohexane-1,4-diamine;molecular hydrogen;chloride?
The canonical SMILES for 4-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]cyclohexane-1,4-diamine;molecular hydrogen;chloride is Cn1cc[n+](C)c1/N=N/c1ccc(NC2CCC(N)CC2)cc1.[Cl-].[H][H].
What is the InChIKey of 4-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]cyclohexane-1,4-diamine;molecular hydrogen;chloride?
The InChIKey is VTKLTIUWNSAQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6.ClH.H2/c1-22-11-12-23(2)17(22)21-20-16-9-7-15(8-10-16)19-14-5-3-13(18)4-6-14;;/h7-14H,3-6,18H2,1-2H3;2*1H.
What are the key properties of 4-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]cyclohexane-1,4-diamine;molecular hydrogen;chloride?
4-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]cyclohexane-1,4-diamine;molecular hydrogen;chloride has a molecular weight of 350.90 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]cyclohexane-1,4-diamine;molecular hydrogen;chloride is sourced from PubChem (CID 162096134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).