N-butyl-1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine

C17H19N5 — CID 177426537

IUPACN-butyl-1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine
SMILESCCCC/N=c1\[n-][n+](-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C17H19N5/c1-2-3-14-18-17-19-22(16-12-8-5-9-13-16)20-21(17)15-10-6-4-7-11-15/h4-13H,2-3,14H2,1H3/b18-17+
InChIKeyKOAJFNPLMIFKDA-ISLYRVAYSA-N
MW293.37 g/mol
LogP1.81
Rot. Bonds5

About N-butyl-1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine

N-butyl-1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine (PubChem CID 177426537) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-butyl-1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine.

Molecular Properties

Compound NameN-butyl-1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine
PubChem CID177426537
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC NameN-butyl-1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine
SMILESCCCC/N=c1\[n-][n+](-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C17H19N5/c1-2-3-14-18-17-19-22(16-12-8-5-9-13-16)20-21(17)15-10-6-4-7-11-15/h4-13H,2-3,14H2,1H3/b18-17+
InChIKeyKOAJFNPLMIFKDA-ISLYRVAYSA-N
XLogP1.81
TPSA48.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromophenyl)-N-butyl-3-phenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine
CID 177483918
N-[(E)-(1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-ylidene)amino]-N-methylaniline
CID 10545250
1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine
CID 54524223
5-butylimino-2-phenylpyrazolidin-3-one
CID 135497723
3-pentyl-1-phenyl-4,5,6,7-tetrahydroindazole
CID 102460361
1-octyl-4-phenyltetrazol-5-one
CID 15508327
3-pentyl-1-phenyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]pyrazole
CID 139238265
5-butyl-1-phenyltetrazole
CID 69031432
5-butyl-2,3-diphenyltetrazol-2-ium
CID 2916216
2-(2-phenyl-5-propyl-1,2,4-triazol-3-yl)phenol
CID 877391
N,N'-dibutyl-N-hydroxybenzenecarboximidamide
CID 87477851
1-phenyl-5-propyl-1,2,4-triazole
CID 130383396

Frequently Asked Questions

What is the IUPAC name of N-butyl-1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine?
The IUPAC name of N-butyl-1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine (CID 177426537) is N-butyl-1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine.
What is the SMILES notation for N-butyl-1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine?
The canonical SMILES for N-butyl-1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine is CCCC/N=c1\[n-][n+](-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of N-butyl-1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine?
The InChIKey is KOAJFNPLMIFKDA-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H19N5/c1-2-3-14-18-17-19-22(16-12-8-5-9-13-16)20-21(17)15-10-6-4-7-11-15/h4-13H,2-3,14H2,1H3/b18-17+.
What are the key properties of N-butyl-1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine?
N-butyl-1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine has a molecular weight of 293.37 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine is sourced from PubChem (CID 177426537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).