N-[(E)-[(3S,3aR,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline

C29H42N4O4 — CID 125031289

IUPACN-[(E)-[(3S,3aR,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline
SMILESCC1=C2CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2CC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C29H42N4O4/c1-18(2)7-6-8-19(3)24-11-12-25-23-10-14-26(20(4)22(23)15-16-29(24,25)5)30-31-27-13-9-21(32(34)35)17-28(27)33(36)37/h9,13,17-19,23-25,31H,6-8,10-12,14-16H2,1-5H3/b30-26+/t19-,23-,24+,25+,29-/m1/s1
InChIKeyNIBJHZMALCCDHM-CZYXXREUSA-N
MW510.68 g/mol
LogP8.29
Rot. Bonds9

About N-[(E)-[(3S,3aR,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline

N-[(E)-[(3S,3aR,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline (PubChem CID 125031289) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is N-[(E)-[(3S,3aR,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[(3S,3aR,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline
PubChem CID125031289
Molecular FormulaC29H42N4O4
Molecular Weight510.68 g/mol
Exact Mass510.32
IUPAC NameN-[(E)-[(3S,3aR,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline
SMILESCC1=C2CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2CC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C29H42N4O4/c1-18(2)7-6-8-19(3)24-11-12-25-23-10-14-26(20(4)22(23)15-16-29(24,25)5)30-31-27-13-9-21(32(34)35)17-28(27)33(36)37/h9,13,17-19,23-25,31H,6-8,10-12,14-16H2,1-5H3/b30-26+/t19-,23-,24+,25+,29-/m1/s1
InChIKeyNIBJHZMALCCDHM-CZYXXREUSA-N
XLogP8.29
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[(3S,3aR,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline with MolForge

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Related Compounds

ethyl 2-[(3R,3aS,5aR,6S,7Z,9aS,9bR)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetate
CID 98547424
3-[(3S,3aR,5aR,6S,7E,9aR,9bS)-7-[(2,4-dinitrophenyl)hydrazinylidene]-3a,6-dimethyl-3-[(2R)-5-methylhexan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 98547405
trans-(1S,4R)-4-[(1R,4S,7aR)-4-[2-[(2,4-dinitrophenyl)diazenyl]ethyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-[(2,4-dinitroanilino)methylidene]-4-methylcyclohexan-1-ol
CID 91364234
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
(1R,3aR,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 162933881
(3R,3aR,5bR,9aR,10S)-10-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,6,7,10,10a,10b-decahydro-1H-cyclopenta[a]fluoren-9a-ol;(3R,3aR,5bR,8S)-10-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-3a,5b-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-ol;(3S,7Z,10R,13R,17R)-7-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 172976057
2,4-dinitro-N-[(3,3,6,8-tetramethyl-2,4-dihydronaphthalen-1-ylidene)amino]aniline
CID 2796412
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
2,4-dinitro-N-[(Z)-[(1S,5R)-1,8,8-trimethyl-2-bicyclo[3.2.1]octanylidene]amino]aniline
CID 23376292
2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
CID 5378904
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3S,3aR,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[(3S,3aR,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline (CID 125031289) is N-[(E)-[(3S,3aR,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[(3S,3aR,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[(3S,3aR,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline is CC1=C2CC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2CC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-[(3S,3aR,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline?
The InChIKey is NIBJHZMALCCDHM-CZYXXREUSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-18(2)7-6-8-19(3)24-11-12-25-23-10-14-26(20(4)22(23)15-16-29(24,25)5)30-31-27-13-9-21(32(34)35)17-28(27)33(36)37/h9,13,17-19,23-25,31H,6-8,10-12,14-16H2,1-5H3/b30-26+/t19-,23-,24+,25+,29-/m1/s1.
What are the key properties of N-[(E)-[(3S,3aR,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline?
N-[(E)-[(3S,3aR,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline has a molecular weight of 510.68 g/mol, XLogP of 8.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3S,3aR,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 125031289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).