2-amino-3-(3-bromophenyl)-5-butyl-6-pentylpyridin-1-ium-4-carbonitrile

C21H27BrN3+ — CID 2191621

IUPAC2-amino-3-(3-bromophenyl)-5-butyl-6-pentylpyridin-1-ium-4-carbonitrile
SMILESCCCCCc1[nH+]c(N)c(-c2cccc(Br)c2)c(C#N)c1CCCC
InChIInChI=1S/C21H26BrN3/c1-3-5-7-12-19-17(11-6-4-2)18(14-23)20(21(24)25-19)15-9-8-10-16(22)13-15/h8-10,13H,3-7,11-12H2,1-2H3,(H2,24,25)/p+1
InChIKeyVJBBLKOYTCCSKE-UHFFFAOYSA-O
MW401.37 g/mol
LogP5.46
Rot. Bonds8

About 2-amino-3-(3-bromophenyl)-5-butyl-6-pentylpyridin-1-ium-4-carbonitrile

2-amino-3-(3-bromophenyl)-5-butyl-6-pentylpyridin-1-ium-4-carbonitrile (PubChem CID 2191621) has the molecular formula C21H27BrN3+ and a molecular weight of 401.37 g/mol. Its IUPAC name is 2-amino-3-(3-bromophenyl)-5-butyl-6-pentylpyridin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name2-amino-3-(3-bromophenyl)-5-butyl-6-pentylpyridin-1-ium-4-carbonitrile
PubChem CID2191621
Molecular FormulaC21H27BrN3+
Molecular Weight401.37 g/mol
Exact Mass400.14
IUPAC Name2-amino-3-(3-bromophenyl)-5-butyl-6-pentylpyridin-1-ium-4-carbonitrile
SMILESCCCCCc1[nH+]c(N)c(-c2cccc(Br)c2)c(C#N)c1CCCC
InChIInChI=1S/C21H26BrN3/c1-3-5-7-12-19-17(11-6-4-2)18(14-23)20(21(24)25-19)15-9-8-10-16(22)13-15/h8-10,13H,3-7,11-12H2,1-2H3,(H2,24,25)/p+1
InChIKeyVJBBLKOYTCCSKE-UHFFFAOYSA-O
XLogP5.46
TPSA63.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.37
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(3-bromophenyl)-5-ethyl-6-propylpyridin-1-ium-3-carbonitrile
CID 6925430
4-(3-bromophenyl)-5-hexyl-1H-pyrazol-3-amine
CID 114752922
4-(3-bromophenyl)-5-octyl-1,2-oxazol-3-amine
CID 66199444
2-amino-5-butyl-4-(3,4-dimethoxyphenyl)-6-phenylpyridin-1-ium-3-carbonitrile
CID 7378052
1-bromo-3-(4-butylphenyl)benzene
CID 83666147
1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile
CID 82196980
9-[3,5-bis(3-bromophenyl)phenyl]-10-(3,5-dipentylphenyl)anthracene
CID 134392863
2-(3-bromophenyl)-5-decylpyrimidine
CID 18934324
2-amino-5-butyl-4-(3,4-dimethoxyphenyl)-6-phenylpyridine-3-carbonitrile
CID 3116796
2,4-bis(3-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine
CID 90243397
6-(3-bromophenyl)-N-ethyl-5-propylpyrimidin-4-amine
CID 115504003
5-(3-bromophenyl)-6-methylpyrimidine-2,4-diamine
CID 69080351

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-bromophenyl)-5-butyl-6-pentylpyridin-1-ium-4-carbonitrile?
The IUPAC name of 2-amino-3-(3-bromophenyl)-5-butyl-6-pentylpyridin-1-ium-4-carbonitrile (CID 2191621) is 2-amino-3-(3-bromophenyl)-5-butyl-6-pentylpyridin-1-ium-4-carbonitrile.
What is the SMILES notation for 2-amino-3-(3-bromophenyl)-5-butyl-6-pentylpyridin-1-ium-4-carbonitrile?
The canonical SMILES for 2-amino-3-(3-bromophenyl)-5-butyl-6-pentylpyridin-1-ium-4-carbonitrile is CCCCCc1[nH+]c(N)c(-c2cccc(Br)c2)c(C#N)c1CCCC.
What is the InChIKey of 2-amino-3-(3-bromophenyl)-5-butyl-6-pentylpyridin-1-ium-4-carbonitrile?
The InChIKey is VJBBLKOYTCCSKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26BrN3/c1-3-5-7-12-19-17(11-6-4-2)18(14-23)20(21(24)25-19)15-9-8-10-16(22)13-15/h8-10,13H,3-7,11-12H2,1-2H3,(H2,24,25)/p+1.
What are the key properties of 2-amino-3-(3-bromophenyl)-5-butyl-6-pentylpyridin-1-ium-4-carbonitrile?
2-amino-3-(3-bromophenyl)-5-butyl-6-pentylpyridin-1-ium-4-carbonitrile has a molecular weight of 401.37 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-bromophenyl)-5-butyl-6-pentylpyridin-1-ium-4-carbonitrile is sourced from PubChem (CID 2191621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).