4-[(4-nitrophenyl)diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline

C23H26N5O2+ — CID 157242607

IUPAC4-[(4-nitrophenyl)diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline
SMILESO=[N+]([O-])c1ccc(/N=N/c2ccc(NCCCCCC[n+]3ccccc3)cc2)cc1
InChIInChI=1S/C23H26N5O2/c29-28(30)23-14-12-22(13-15-23)26-25-21-10-8-20(9-11-21)24-16-4-1-2-5-17-27-18-6-3-7-19-27/h3,6-15,18-19,24H,1-2,4-5,16-17H2/q+1/b26-25+
InChIKeyMRHSZGHSJLXJDU-OCEACIFDSA-N
MW404.49 g/mol
LogP5.97
Rot. Bonds11

About 4-[(4-nitrophenyl)diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline

4-[(4-nitrophenyl)diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline (PubChem CID 157242607) has the molecular formula C23H26N5O2+ and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline.

Molecular Properties

Compound Name4-[(4-nitrophenyl)diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline
PubChem CID157242607
Molecular FormulaC23H26N5O2+
Molecular Weight404.49 g/mol
Exact Mass404.21
IUPAC Name4-[(4-nitrophenyl)diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline
SMILESO=[N+]([O-])c1ccc(/N=N/c2ccc(NCCCCCC[n+]3ccccc3)cc2)cc1
InChIInChI=1S/C23H26N5O2/c29-28(30)23-14-12-22(13-15-23)26-25-21-10-8-20(9-11-21)24-16-4-1-2-5-17-27-18-6-3-7-19-27/h3,6-15,18-19,24H,1-2,4-5,16-17H2/q+1/b26-25+
InChIKeyMRHSZGHSJLXJDU-OCEACIFDSA-N
XLogP5.97
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(12-carbazol-9-yldodecyl)-4-[(4-nitrophenyl)diazenyl]aniline
CID 11250105
(4-nitrophenyl)-phenyldiazene
CID 17222
6-(4-nitroanilino)hexanoic acid
CID 15992782
N-iodo-4-[(4-nitrophenyl)diazenyl]aniline
CID 145350386
5-(4-nitroanilino)pentanoic acid
CID 28972234
N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
CID 11817436
N-(3-chloropropyl)-4-nitroaniline
CID 91619861
N-[10-(4-nitrophenoxy)decyl]aniline
CID 15706921
4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline
CID 88517615
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858
4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-pyridin-1-ium-1-ylethyl)aniline
CID 56843392
1-[4-[(4-nitrophenyl)diazenyl]anilino]-N-[4-[(4-nitrophenyl)diazenyl]phenyl]methanesulfonamide
CID 58743491

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline?
The IUPAC name of 4-[(4-nitrophenyl)diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline (CID 157242607) is 4-[(4-nitrophenyl)diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline.
What is the SMILES notation for 4-[(4-nitrophenyl)diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline?
The canonical SMILES for 4-[(4-nitrophenyl)diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline is O=[N+]([O-])c1ccc(/N=N/c2ccc(NCCCCCC[n+]3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(4-nitrophenyl)diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline?
The InChIKey is MRHSZGHSJLXJDU-OCEACIFDSA-N. The full InChI is InChI=1S/C23H26N5O2/c29-28(30)23-14-12-22(13-15-23)26-25-21-10-8-20(9-11-21)24-16-4-1-2-5-17-27-18-6-3-7-19-27/h3,6-15,18-19,24H,1-2,4-5,16-17H2/q+1/b26-25+.
What are the key properties of 4-[(4-nitrophenyl)diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline?
4-[(4-nitrophenyl)diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline has a molecular weight of 404.49 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)diazenyl]-N-(6-pyridin-1-ium-1-ylhexyl)aniline is sourced from PubChem (CID 157242607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).