1-N,1-N,2-N,2-N-tetrabutyl-4-[2-(3,4-dinitrophenyl)ethenyl]benzene-1,2-diamine

C30H44N4O4 — CID 88517510

IUPAC1-N,1-N,2-N,2-N-tetrabutyl-4-[2-(3,4-dinitrophenyl)ethenyl]benzene-1,2-diamine
SMILESCCCCN(CCCC)c1ccc(C=Cc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1N(CCCC)CCCC
InChIInChI=1S/C30H44N4O4/c1-5-9-19-31(20-10-6-2)27-17-15-25(23-29(27)32(21-11-7-3)22-12-8-4)13-14-26-16-18-28(33(35)36)30(24-26)34(37)38/h13-18,23-24H,5-12,19-22H2,1-4H3
InChIKeyZXTZVVAZDOMSDD-UHFFFAOYSA-N
MW524.71 g/mol
LogP8.49
Rot. Bonds18

About 1-N,1-N,2-N,2-N-tetrabutyl-4-[2-(3,4-dinitrophenyl)ethenyl]benzene-1,2-diamine

1-N,1-N,2-N,2-N-tetrabutyl-4-[2-(3,4-dinitrophenyl)ethenyl]benzene-1,2-diamine (PubChem CID 88517510) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is 1-N,1-N,2-N,2-N-tetrabutyl-4-[2-(3,4-dinitrophenyl)ethenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,2-N,2-N-tetrabutyl-4-[2-(3,4-dinitrophenyl)ethenyl]benzene-1,2-diamine
PubChem CID88517510
Molecular FormulaC30H44N4O4
Molecular Weight524.71 g/mol
Exact Mass524.34
IUPAC Name1-N,1-N,2-N,2-N-tetrabutyl-4-[2-(3,4-dinitrophenyl)ethenyl]benzene-1,2-diamine
SMILESCCCCN(CCCC)c1ccc(C=Cc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1N(CCCC)CCCC
InChIInChI=1S/C30H44N4O4/c1-5-9-19-31(20-10-6-2)27-17-15-25(23-29(27)32(21-11-7-3)22-12-8-4)13-14-26-16-18-28(33(35)36)30(24-26)34(37)38/h13-18,23-24H,5-12,19-22H2,1-4H3
InChIKeyZXTZVVAZDOMSDD-UHFFFAOYSA-N
XLogP8.49
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline
CID 88517535
N,N-dibutyl-2,4-dinitroaniline
CID 15758071
4-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline
CID 88517520
4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 67930441
[4-(dibutylamino)-3-nitrophenyl]methanol
CID 28983399
N,N-dibutyl-4-(chloromethyl)-2-nitroaniline
CID 28983406
5-[2-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930421
1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone
CID 61446424
5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930547
N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline
CID 67941461
2-(N-butyl-5-chloro-2-nitroanilino)ethanol
CID 113316454
2-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,2-N,2-N-tetrabutyl-4-[2-(3,4-dinitrophenyl)ethenyl]benzene-1,2-diamine?
The IUPAC name of 1-N,1-N,2-N,2-N-tetrabutyl-4-[2-(3,4-dinitrophenyl)ethenyl]benzene-1,2-diamine (CID 88517510) is 1-N,1-N,2-N,2-N-tetrabutyl-4-[2-(3,4-dinitrophenyl)ethenyl]benzene-1,2-diamine.
What is the SMILES notation for 1-N,1-N,2-N,2-N-tetrabutyl-4-[2-(3,4-dinitrophenyl)ethenyl]benzene-1,2-diamine?
The canonical SMILES for 1-N,1-N,2-N,2-N-tetrabutyl-4-[2-(3,4-dinitrophenyl)ethenyl]benzene-1,2-diamine is CCCCN(CCCC)c1ccc(C=Cc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1N(CCCC)CCCC.
What is the InChIKey of 1-N,1-N,2-N,2-N-tetrabutyl-4-[2-(3,4-dinitrophenyl)ethenyl]benzene-1,2-diamine?
The InChIKey is ZXTZVVAZDOMSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O4/c1-5-9-19-31(20-10-6-2)27-17-15-25(23-29(27)32(21-11-7-3)22-12-8-4)13-14-26-16-18-28(33(35)36)30(24-26)34(37)38/h13-18,23-24H,5-12,19-22H2,1-4H3.
What are the key properties of 1-N,1-N,2-N,2-N-tetrabutyl-4-[2-(3,4-dinitrophenyl)ethenyl]benzene-1,2-diamine?
1-N,1-N,2-N,2-N-tetrabutyl-4-[2-(3,4-dinitrophenyl)ethenyl]benzene-1,2-diamine has a molecular weight of 524.71 g/mol, XLogP of 8.49, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,2-N,2-N-tetrabutyl-4-[2-(3,4-dinitrophenyl)ethenyl]benzene-1,2-diamine is sourced from PubChem (CID 88517510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).