CID 70615376

C24H15N3Na4O12 — CID 70615376

IUPAC—
SMILESO=C(O)c1cc(NC(=O)c2cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc([N+](=O)[O-])c2)cc(C(=O)O)c1.[Na].[Na].[Na].[Na]
InChIInChI=1S/C24H15N3O12.4Na/c28-19(25-16-4-12(21(30)31)2-13(5-16)22(32)33)10-1-11(9-18(8-10)27(38)39)20(29)26-17-6-14(23(34)35)3-15(7-17)24(36)37;;;;/h1-9H,(H,25,28)(H,26,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37);;;;
InChIKeyKHXKQHVCNCVCLK-UHFFFAOYSA-N
MW629.35 g/mol
LogP1.37
Rot. Bonds9

About CID 70615376

CID 70615376 (PubChem CID 70615376) has the molecular formula C24H15N3Na4O12 and a molecular weight of 629.35 g/mol.

Molecular Properties

Compound NameCID 70615376
PubChem CID70615376
Molecular FormulaC24H15N3Na4O12
Molecular Weight629.35 g/mol
Exact Mass629.02
IUPAC Name—
SMILESO=C(O)c1cc(NC(=O)c2cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc([N+](=O)[O-])c2)cc(C(=O)O)c1.[Na].[Na].[Na].[Na]
InChIInChI=1S/C24H15N3O12.4Na/c28-19(25-16-4-12(21(30)31)2-13(5-16)22(32)33)10-1-11(9-18(8-10)27(38)39)20(29)26-17-6-14(23(34)35)3-15(7-17)24(36)37;;;;/h1-9H,(H,25,28)(H,26,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37);;;;
InChIKeyKHXKQHVCNCVCLK-UHFFFAOYSA-N
XLogP1.37
TPSA250.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.35
LogP ≤ 51.37
H-Bond Donors ≤ 56
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'}

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Related Compounds

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5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 45428362
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 22749357
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997
3-[(4-methylpiperazin-1-yl)carbamoyl]-5-nitrobenzoic acid
CID 166394149
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 45428652

Frequently Asked Questions

What is the IUPAC name of CID 70615376?
The IUPAC name of CID 70615376 (CID 70615376) is not available.
What is the SMILES notation for CID 70615376?
The canonical SMILES for CID 70615376 is O=C(O)c1cc(NC(=O)c2cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc([N+](=O)[O-])c2)cc(C(=O)O)c1.[Na].[Na].[Na].[Na].
What is the InChIKey of CID 70615376?
The InChIKey is KHXKQHVCNCVCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O12.4Na/c28-19(25-16-4-12(21(30)31)2-13(5-16)22(32)33)10-1-11(9-18(8-10)27(38)39)20(29)26-17-6-14(23(34)35)3-15(7-17)24(36)37;;;;/h1-9H,(H,25,28)(H,26,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37);;;;.
What are the key properties of CID 70615376?
CID 70615376 has a molecular weight of 629.35 g/mol, XLogP of 1.37, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70615376 is sourced from PubChem (CID 70615376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).