1-(2-bromophenyl)-N-butyl-3-phenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine

C17H18BrN5 — CID 177483918

IUPAC1-(2-bromophenyl)-N-butyl-3-phenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine
SMILESCCCC/N=c1\[n-][n+](-c2ccccc2)nn1-c1ccccc1Br
InChIInChI=1S/C17H18BrN5/c1-2-3-13-19-17-20-23(14-9-5-4-6-10-14)21-22(17)16-12-8-7-11-15(16)18/h4-12H,2-3,13H2,1H3/b19-17+
InChIKeyCWNYNLPRCNRYLF-HTXNQAPBSA-N
MW372.27 g/mol
LogP2.57
Rot. Bonds5

About 1-(2-bromophenyl)-N-butyl-3-phenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine

1-(2-bromophenyl)-N-butyl-3-phenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine (PubChem CID 177483918) has the molecular formula C17H18BrN5 and a molecular weight of 372.27 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-butyl-3-phenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-butyl-3-phenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine
PubChem CID177483918
Molecular FormulaC17H18BrN5
Molecular Weight372.27 g/mol
Exact Mass371.07
IUPAC Name1-(2-bromophenyl)-N-butyl-3-phenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine
SMILESCCCC/N=c1\[n-][n+](-c2ccccc2)nn1-c1ccccc1Br
InChIInChI=1S/C17H18BrN5/c1-2-3-13-19-17-20-23(14-9-5-4-6-10-14)21-22(17)16-12-8-7-11-15(16)18/h4-12H,2-3,13H2,1H3/b19-17+
InChIKeyCWNYNLPRCNRYLF-HTXNQAPBSA-N
XLogP2.57
TPSA48.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 52.57
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

N-butyl-1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine
CID 177426537
N-[(E)-(1,3-diphenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-ylidene)amino]-N-methylaniline
CID 10545250
[1-(2-bromophenyl)-5-propylpyrazol-4-yl]methanol
CID 66438779
1-(2-bromophenyl)-5-(chloromethyl)triazole
CID 107450875
1-(2-bromophenyl)-5-[[(R)-butylsulfinyl]methyl]tetrazole
CID 97050601
1-(2-bromophenyl)-5-phenyltriazole
CID 102046608
1-N-butyl-4-N-phenylcyclohexa-2,5-diene-1,4-diimine
CID 54524223
1-(2-bromophenyl)-N-butylmethanimine
CID 67388948
3-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylpropan-1-amine
CID 79225272
2-(2-bromophenyl)-5-ethyl-1,2,4-triazol-3-amine
CID 62677527
1-(2-bromophenyl)-5-chloro-4-ethyl-3-methylpyrazole
CID 66023034
2-[[4-(2-bromophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075694

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N-butyl-3-phenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine?
The IUPAC name of 1-(2-bromophenyl)-N-butyl-3-phenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine (CID 177483918) is 1-(2-bromophenyl)-N-butyl-3-phenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine.
What is the SMILES notation for 1-(2-bromophenyl)-N-butyl-3-phenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine?
The canonical SMILES for 1-(2-bromophenyl)-N-butyl-3-phenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine is CCCC/N=c1\[n-][n+](-c2ccccc2)nn1-c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-N-butyl-3-phenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine?
The InChIKey is CWNYNLPRCNRYLF-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H18BrN5/c1-2-3-13-19-17-20-23(14-9-5-4-6-10-14)21-22(17)16-12-8-7-11-15(16)18/h4-12H,2-3,13H2,1H3/b19-17+.
What are the key properties of 1-(2-bromophenyl)-N-butyl-3-phenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine?
1-(2-bromophenyl)-N-butyl-3-phenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine has a molecular weight of 372.27 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-butyl-3-phenyl-1,2-diaza-3-azonia-4-azanidacyclopent-2-en-5-imine is sourced from PubChem (CID 177483918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).