N-[(Z)-[3-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline

C29H34N8O8 — CID 45044026

IUPACN-[(Z)-[3-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline
SMILESCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCC2C3CC/C(=N/Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C(C)C3CCC12C
InChIInChI=1S/C29H34N8O8/c1-16-20-12-13-29(3)22(17(2)30-32-25-9-4-18(34(38)39)14-27(25)36(42)43)7-8-23(29)21(20)6-11-24(16)31-33-26-10-5-19(35(40)41)15-28(26)37(44)45/h4-5,9-10,14-16,20-23,32-33H,6-8,11-13H2,1-3H3/b30-17?,31-24-
InChIKeyHPOQPAMETPEUQL-KTLQHVSCSA-N
MW622.64 g/mol
LogP7.06
Rot. Bonds9

About N-[(Z)-[3-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline

N-[(Z)-[3-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline (PubChem CID 45044026) has the molecular formula C29H34N8O8 and a molecular weight of 622.64 g/mol. Its IUPAC name is N-[(Z)-[3-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-[3-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline
PubChem CID45044026
Molecular FormulaC29H34N8O8
Molecular Weight622.64 g/mol
Exact Mass622.25
IUPAC NameN-[(Z)-[3-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline
SMILESCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCC2C3CC/C(=N/Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C(C)C3CCC12C
InChIInChI=1S/C29H34N8O8/c1-16-20-12-13-29(3)22(17(2)30-32-25-9-4-18(34(38)39)14-27(25)36(42)43)7-8-23(29)21(20)6-11-24(16)31-33-26-10-5-19(35(40)41)15-28(26)37(44)45/h4-5,9-10,14-16,20-23,32-33H,6-8,11-13H2,1-3H3/b30-17?,31-24-
InChIKeyHPOQPAMETPEUQL-KTLQHVSCSA-N
XLogP7.06
TPSA221.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.64
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline
CID 20845766
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
trans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid
CID 124866719
(3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 20845943
trans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate
CID 7335896
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
cis-(1R,3R)-3-[C-carboxy-N-(2,4-dinitroanilino)carbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 7159531
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
N-[(E)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750
N-[(E)-1-[(1S)-1-methylcyclohex-3-en-1-yl]ethylideneamino]-2,4-dinitroaniline
CID 7451843

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-[3-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline (CID 45044026) is N-[(Z)-[3-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-[3-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-[3-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline is CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCC2C3CC/C(=N/Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C(C)C3CCC12C.
What is the InChIKey of N-[(Z)-[3-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline?
The InChIKey is HPOQPAMETPEUQL-KTLQHVSCSA-N. The full InChI is InChI=1S/C29H34N8O8/c1-16-20-12-13-29(3)22(17(2)30-32-25-9-4-18(34(38)39)14-27(25)36(42)43)7-8-23(29)21(20)6-11-24(16)31-33-26-10-5-19(35(40)41)15-28(26)37(44)45/h4-5,9-10,14-16,20-23,32-33H,6-8,11-13H2,1-3H3/b30-17?,31-24-.
What are the key properties of N-[(Z)-[3-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline?
N-[(Z)-[3-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline has a molecular weight of 622.64 g/mol, XLogP of 7.06, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 45044026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).