methyl (1S,8S)-10,12-bis(4-nitrophenyl)-9,12-diaza-10-azonia-11-azanidatricyclo[6.3.3.01,8]tetradeca-9,13-diene-14-carboxylate

C24H24N6O6 — CID 11843596

IUPACmethyl (1S,8S)-10,12-bis(4-nitrophenyl)-9,12-diaza-10-azonia-11-azanidatricyclo[6.3.3.01,8]tetradeca-9,13-diene-14-carboxylate
SMILESCOC(=O)C1=CN(c2ccc([N+](=O)[O-])cc2)[C@]23CCCCCC[C@]12N=[N+](c1ccc([N+](=O)[O-])cc1)[N-]3
InChIInChI=1S/C24H24N6O6/c1-36-22(31)21-16-27(17-6-10-19(11-7-17)29(32)33)24-15-5-3-2-4-14-23(21,24)25-28(26-24)18-8-12-20(13-9-18)30(34)35/h6-13,16H,2-5,14-15H2,1H3/t23-,24+/m0/s1
InChIKeyITOKWXAKASQCRE-BJKOFHAPSA-N
MW492.49 g/mol
LogP5.27
Rot. Bonds5

About methyl (1S,8S)-10,12-bis(4-nitrophenyl)-9,12-diaza-10-azonia-11-azanidatricyclo[6.3.3.01,8]tetradeca-9,13-diene-14-carboxylate

methyl (1S,8S)-10,12-bis(4-nitrophenyl)-9,12-diaza-10-azonia-11-azanidatricyclo[6.3.3.01,8]tetradeca-9,13-diene-14-carboxylate (PubChem CID 11843596) has the molecular formula C24H24N6O6 and a molecular weight of 492.49 g/mol. Its IUPAC name is methyl (1S,8S)-10,12-bis(4-nitrophenyl)-9,12-diaza-10-azonia-11-azanidatricyclo[6.3.3.01,8]tetradeca-9,13-diene-14-carboxylate.

Molecular Properties

Compound Namemethyl (1S,8S)-10,12-bis(4-nitrophenyl)-9,12-diaza-10-azonia-11-azanidatricyclo[6.3.3.01,8]tetradeca-9,13-diene-14-carboxylate
PubChem CID11843596
Molecular FormulaC24H24N6O6
Molecular Weight492.49 g/mol
Exact Mass492.18
IUPAC Namemethyl (1S,8S)-10,12-bis(4-nitrophenyl)-9,12-diaza-10-azonia-11-azanidatricyclo[6.3.3.01,8]tetradeca-9,13-diene-14-carboxylate
SMILESCOC(=O)C1=CN(c2ccc([N+](=O)[O-])cc2)[C@]23CCCCCC[C@]12N=[N+](c1ccc([N+](=O)[O-])cc1)[N-]3
InChIInChI=1S/C24H24N6O6/c1-36-22(31)21-16-27(17-6-10-19(11-7-17)29(32)33)24-15-5-3-2-4-14-23(21,24)25-28(26-24)18-8-12-20(13-9-18)30(34)35/h6-13,16H,2-5,14-15H2,1H3/t23-,24+/m0/s1
InChIKeyITOKWXAKASQCRE-BJKOFHAPSA-N
XLogP5.27
TPSA145.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
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methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
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CID 135053191
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CID 59806885

Frequently Asked Questions

What is the IUPAC name of methyl (1S,8S)-10,12-bis(4-nitrophenyl)-9,12-diaza-10-azonia-11-azanidatricyclo[6.3.3.01,8]tetradeca-9,13-diene-14-carboxylate?
The IUPAC name of methyl (1S,8S)-10,12-bis(4-nitrophenyl)-9,12-diaza-10-azonia-11-azanidatricyclo[6.3.3.01,8]tetradeca-9,13-diene-14-carboxylate (CID 11843596) is methyl (1S,8S)-10,12-bis(4-nitrophenyl)-9,12-diaza-10-azonia-11-azanidatricyclo[6.3.3.01,8]tetradeca-9,13-diene-14-carboxylate.
What is the SMILES notation for methyl (1S,8S)-10,12-bis(4-nitrophenyl)-9,12-diaza-10-azonia-11-azanidatricyclo[6.3.3.01,8]tetradeca-9,13-diene-14-carboxylate?
The canonical SMILES for methyl (1S,8S)-10,12-bis(4-nitrophenyl)-9,12-diaza-10-azonia-11-azanidatricyclo[6.3.3.01,8]tetradeca-9,13-diene-14-carboxylate is COC(=O)C1=CN(c2ccc([N+](=O)[O-])cc2)[C@]23CCCCCC[C@]12N=[N+](c1ccc([N+](=O)[O-])cc1)[N-]3.
What is the InChIKey of methyl (1S,8S)-10,12-bis(4-nitrophenyl)-9,12-diaza-10-azonia-11-azanidatricyclo[6.3.3.01,8]tetradeca-9,13-diene-14-carboxylate?
The InChIKey is ITOKWXAKASQCRE-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H24N6O6/c1-36-22(31)21-16-27(17-6-10-19(11-7-17)29(32)33)24-15-5-3-2-4-14-23(21,24)25-28(26-24)18-8-12-20(13-9-18)30(34)35/h6-13,16H,2-5,14-15H2,1H3/t23-,24+/m0/s1.
What are the key properties of methyl (1S,8S)-10,12-bis(4-nitrophenyl)-9,12-diaza-10-azonia-11-azanidatricyclo[6.3.3.01,8]tetradeca-9,13-diene-14-carboxylate?
methyl (1S,8S)-10,12-bis(4-nitrophenyl)-9,12-diaza-10-azonia-11-azanidatricyclo[6.3.3.01,8]tetradeca-9,13-diene-14-carboxylate has a molecular weight of 492.49 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,8S)-10,12-bis(4-nitrophenyl)-9,12-diaza-10-azonia-11-azanidatricyclo[6.3.3.01,8]tetradeca-9,13-diene-14-carboxylate is sourced from PubChem (CID 11843596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).