N,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine

C44H48N6O8 — CID 21188853

IUPACN,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine
SMILESO=[N+]([O-])c1ccccc1/C=C/CN(C/C=C/c1ccccc1[N+](=O)[O-])CCCCCCCCN(C/C=C/c1ccccc1[N+](=O)[O-])C/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C44H48N6O8/c51-47(52)41-27-9-5-19-37(41)23-15-33-45(34-16-24-38-20-6-10-28-42(38)48(53)54)31-13-3-1-2-4-14-32-46(35-17-25-39-21-7-11-29-43(39)49(55)56)36-18-26-40-22-8-12-30-44(40)50(57)58/h5-12,15-30H,1-4,13-14,31-36H2/b23-15+,24-16+,25-17+,26-18+
InChIKeyFWYGNKKLIWRIIT-BDVUCFRDSA-N
MW788.90 g/mol
LogP10.42
Rot. Bonds25

About N,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine

N,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine (PubChem CID 21188853) has the molecular formula C44H48N6O8 and a molecular weight of 788.90 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine
PubChem CID21188853
Molecular FormulaC44H48N6O8
Molecular Weight788.90 g/mol
Exact Mass788.35
IUPAC NameN,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine
SMILESO=[N+]([O-])c1ccccc1/C=C/CN(C/C=C/c1ccccc1[N+](=O)[O-])CCCCCCCCN(C/C=C/c1ccccc1[N+](=O)[O-])C/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C44H48N6O8/c51-47(52)41-27-9-5-19-37(41)23-15-33-45(34-16-24-38-20-6-10-28-42(38)48(53)54)31-13-3-1-2-4-14-32-46(35-17-25-39-21-7-11-29-43(39)49(55)56)36-18-26-40-22-8-12-30-44(40)50(57)58/h5-12,15-30H,1-4,13-14,31-36H2/b23-15+,24-16+,25-17+,26-18+
InChIKeyFWYGNKKLIWRIIT-BDVUCFRDSA-N
XLogP10.42
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.90
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

2-[3-(2-nitrophenyl)prop-2-enyl-propylamino]ethanol
CID 2845788
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
1-(3-iodoprop-1-enyl)-2-nitrobenzene
CID 71425895
N-methyl-3-(2-nitrophenyl)-N-(2-phenylethyl)prop-2-en-1-amine
CID 2845648
(E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine
CID 782786
2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione
CID 15736812
(E)-N,N-dimethyl-2-(2-nitrophenyl)ethenamine;ethane;hydrazine
CID 91001187
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
ethane;2-nitrobenzaldehyde
CID 91029364
2-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]methyl]cyclohexan-1-ol
CID 110011442
3-(2-nitrophenyl)prop-2-enyl tetradecane-1-sulfonate
CID 57157085
2-[(E)-2-(2-nitrophenyl)ethenyl]aniline
CID 11053766

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine?
The IUPAC name of N,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine (CID 21188853) is N,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine is O=[N+]([O-])c1ccccc1/C=C/CN(C/C=C/c1ccccc1[N+](=O)[O-])CCCCCCCCN(C/C=C/c1ccccc1[N+](=O)[O-])C/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of N,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine?
The InChIKey is FWYGNKKLIWRIIT-BDVUCFRDSA-N. The full InChI is InChI=1S/C44H48N6O8/c51-47(52)41-27-9-5-19-37(41)23-15-33-45(34-16-24-38-20-6-10-28-42(38)48(53)54)31-13-3-1-2-4-14-32-46(35-17-25-39-21-7-11-29-43(39)49(55)56)36-18-26-40-22-8-12-30-44(40)50(57)58/h5-12,15-30H,1-4,13-14,31-36H2/b23-15+,24-16+,25-17+,26-18+.
What are the key properties of N,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine?
N,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine has a molecular weight of 788.90 g/mol, XLogP of 10.42, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine is sourced from PubChem (CID 21188853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).