4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline

C32H48N2O2 — CID 51056058

IUPAC4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(/C=C\c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C32H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-33-31-24-20-29(21-25-31)18-19-30-22-26-32(27-23-30)34(35)36/h18-27,33H,2-17,28H2,1H3/b19-18-
InChIKeyAGCWNVFSUWACRE-HNENSFHCSA-N
MW492.75 g/mol
LogP10.44
Rot. Bonds21

About 4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline

4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline (PubChem CID 51056058) has the molecular formula C32H48N2O2 and a molecular weight of 492.75 g/mol. Its IUPAC name is 4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline.

Molecular Properties

Compound Name4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
PubChem CID51056058
Molecular FormulaC32H48N2O2
Molecular Weight492.75 g/mol
Exact Mass492.37
IUPAC Name4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(/C=C\c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C32H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-33-31-24-20-29(21-25-31)18-19-30-22-26-32(27-23-30)34(35)36/h18-27,33H,2-17,28H2,1H3/b19-18-
InChIKeyAGCWNVFSUWACRE-HNENSFHCSA-N
XLogP10.44
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.75
LogP ≤ 510.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline
CID 88517520
4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 67930523
2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile
CID 67930433
N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine
CID 57007665
7-[4-[2-(4-nitrophenyl)ethenyl]anilino]heptyl 2-methylprop-2-enoate
CID 67899243
(E)-3-[4-(tetradecylamino)phenyl]prop-2-enal
CID 88747551
4-(nonadecylamino)benzaldehyde
CID 20556317
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
CID 11817436
6-(4-nitroanilino)hexanoic acid
CID 15992782
N-(3-chloropropyl)-4-nitroaniline
CID 91619861
(E)-1-(4-nitrophenyl)octadec-1-en-3-one
CID 122364810

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline?
The IUPAC name of 4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline (CID 51056058) is 4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline.
What is the SMILES notation for 4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline?
The canonical SMILES for 4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline is CCCCCCCCCCCCCCCCCCNc1ccc(/C=C\c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline?
The InChIKey is AGCWNVFSUWACRE-HNENSFHCSA-N. The full InChI is InChI=1S/C32H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-33-31-24-20-29(21-25-31)18-19-30-22-26-32(27-23-30)34(35)36/h18-27,33H,2-17,28H2,1H3/b19-18-.
What are the key properties of 4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline?
4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline has a molecular weight of 492.75 g/mol, XLogP of 10.44, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline is sourced from PubChem (CID 51056058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).