3-N-[2-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-4,6-dinitro-1-N-(4-octoxyphenyl)benzene-1,3-diamine

C34H35N5O7 — CID 2833847

IUPAC3-N-[2-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-4,6-dinitro-1-N-(4-octoxyphenyl)benzene-1,3-diamine
SMILESCCCCCCCCOc1ccc(Nc2cc(Nc3ccccc3/N=C/c3ccc4c(c3)OCO4)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C34H35N5O7/c1-2-3-4-5-6-9-18-44-26-15-13-25(14-16-26)36-29-20-30(32(39(42)43)21-31(29)38(40)41)37-28-11-8-7-10-27(28)35-22-24-12-17-33-34(19-24)46-23-45-33/h7-8,10-17,19-22,36-37H,2-6,9,18,23H2,1H3/b35-22+
InChIKeyCVSZOUVEUUNIGE-FADJLKOXSA-N
MW625.68 g/mol
LogP9.21
Rot. Bonds16

About 3-N-[2-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-4,6-dinitro-1-N-(4-octoxyphenyl)benzene-1,3-diamine

3-N-[2-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-4,6-dinitro-1-N-(4-octoxyphenyl)benzene-1,3-diamine (PubChem CID 2833847) has the molecular formula C34H35N5O7 and a molecular weight of 625.68 g/mol. Its IUPAC name is 3-N-[2-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-4,6-dinitro-1-N-(4-octoxyphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-4,6-dinitro-1-N-(4-octoxyphenyl)benzene-1,3-diamine
PubChem CID2833847
Molecular FormulaC34H35N5O7
Molecular Weight625.68 g/mol
Exact Mass625.25
IUPAC Name3-N-[2-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-4,6-dinitro-1-N-(4-octoxyphenyl)benzene-1,3-diamine
SMILESCCCCCCCCOc1ccc(Nc2cc(Nc3ccccc3/N=C/c3ccc4c(c3)OCO4)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C34H35N5O7/c1-2-3-4-5-6-9-18-44-26-15-13-25(14-16-26)36-29-20-30(32(39(42)43)21-31(29)38(40)41)37-28-11-8-7-10-27(28)35-22-24-12-17-33-34(19-24)46-23-45-33/h7-8,10-17,19-22,36-37H,2-6,9,18,23H2,1H3/b35-22+
InChIKeyCVSZOUVEUUNIGE-FADJLKOXSA-N
XLogP9.21
TPSA150.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.68
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

2-[[2-[5-(4-methylanilino)-2,4-dinitroanilino]phenyl]iminomethyl]phenol
CID 3398102
(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 92863589
N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 5175098
1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine
CID 3626719
N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline
CID 177407664
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline
CID 60504910
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 3896584
N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 3924032
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one
CID 6066005
methyl 3-(4-butoxyanilino)-4-nitrobenzoate
CID 90371362

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-4,6-dinitro-1-N-(4-octoxyphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-[2-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-4,6-dinitro-1-N-(4-octoxyphenyl)benzene-1,3-diamine (CID 2833847) is 3-N-[2-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-4,6-dinitro-1-N-(4-octoxyphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-4,6-dinitro-1-N-(4-octoxyphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[2-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-4,6-dinitro-1-N-(4-octoxyphenyl)benzene-1,3-diamine is CCCCCCCCOc1ccc(Nc2cc(Nc3ccccc3/N=C/c3ccc4c(c3)OCO4)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-N-[2-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-4,6-dinitro-1-N-(4-octoxyphenyl)benzene-1,3-diamine?
The InChIKey is CVSZOUVEUUNIGE-FADJLKOXSA-N. The full InChI is InChI=1S/C34H35N5O7/c1-2-3-4-5-6-9-18-44-26-15-13-25(14-16-26)36-29-20-30(32(39(42)43)21-31(29)38(40)41)37-28-11-8-7-10-27(28)35-22-24-12-17-33-34(19-24)46-23-45-33/h7-8,10-17,19-22,36-37H,2-6,9,18,23H2,1H3/b35-22+.
What are the key properties of 3-N-[2-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-4,6-dinitro-1-N-(4-octoxyphenyl)benzene-1,3-diamine?
3-N-[2-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-4,6-dinitro-1-N-(4-octoxyphenyl)benzene-1,3-diamine has a molecular weight of 625.68 g/mol, XLogP of 9.21, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-4,6-dinitro-1-N-(4-octoxyphenyl)benzene-1,3-diamine is sourced from PubChem (CID 2833847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).