N-[(E)-[(E)-24-chlorotetracos-12-enylidene]amino]-2,4-dinitroaniline

C30H49ClN4O4 — CID 10769296

IUPACN-[(E)-[(E)-24-chlorotetracos-12-enylidene]amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/CCCCCCCCCC/C=C/CCCCCCCCCCCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C30H49ClN4O4/c31-25-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-26-32-33-29-24-23-28(34(36)37)27-30(29)35(38)39/h1-2,23-24,26-27,33H,3-22,25H2/b2-1+,32-26+
InChIKeyJFHGOBFWEBUZPP-NCXZMJRBSA-N
MW565.20 g/mol
LogP10.50
Rot. Bonds26

About N-[(E)-[(E)-24-chlorotetracos-12-enylidene]amino]-2,4-dinitroaniline

N-[(E)-[(E)-24-chlorotetracos-12-enylidene]amino]-2,4-dinitroaniline (PubChem CID 10769296) has the molecular formula C30H49ClN4O4 and a molecular weight of 565.20 g/mol. Its IUPAC name is N-[(E)-[(E)-24-chlorotetracos-12-enylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[(E)-24-chlorotetracos-12-enylidene]amino]-2,4-dinitroaniline
PubChem CID10769296
Molecular FormulaC30H49ClN4O4
Molecular Weight565.20 g/mol
Exact Mass564.34
IUPAC NameN-[(E)-[(E)-24-chlorotetracos-12-enylidene]amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/CCCCCCCCCC/C=C/CCCCCCCCCCCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C30H49ClN4O4/c31-25-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-26-32-33-29-24-23-28(34(36)37)27-30(29)35(38)39/h1-2,23-24,26-27,33H,3-22,25H2/b2-1+,32-26+
InChIKeyJFHGOBFWEBUZPP-NCXZMJRBSA-N
XLogP10.50
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.20
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline
CID 22462640
2-[4-[(2,4-dinitrophenyl)hydrazinylidene]butyl]guanidine
CID 71322336
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoic acid
CID 15107201
2,4-dinitro-N-[[(E)-pent-2-enylidene]amino]aniline
CID 131874424
N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
2,4-dinitro-N-(penta-3,4-dienylideneamino)aniline
CID 131855224
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781
N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline
CID 21233701
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
CID 6036510
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-24-chlorotetracos-12-enylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[(E)-24-chlorotetracos-12-enylidene]amino]-2,4-dinitroaniline (CID 10769296) is N-[(E)-[(E)-24-chlorotetracos-12-enylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[(E)-24-chlorotetracos-12-enylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[(E)-24-chlorotetracos-12-enylidene]amino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C/CCCCCCCCCC/C=C/CCCCCCCCCCCCl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-[(E)-24-chlorotetracos-12-enylidene]amino]-2,4-dinitroaniline?
The InChIKey is JFHGOBFWEBUZPP-NCXZMJRBSA-N. The full InChI is InChI=1S/C30H49ClN4O4/c31-25-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-26-32-33-29-24-23-28(34(36)37)27-30(29)35(38)39/h1-2,23-24,26-27,33H,3-22,25H2/b2-1+,32-26+.
What are the key properties of N-[(E)-[(E)-24-chlorotetracos-12-enylidene]amino]-2,4-dinitroaniline?
N-[(E)-[(E)-24-chlorotetracos-12-enylidene]amino]-2,4-dinitroaniline has a molecular weight of 565.20 g/mol, XLogP of 10.50, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-24-chlorotetracos-12-enylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 10769296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).