CID 173165002

C31H27N11NaO9S3 — CID 173165002

IUPAC—
SMILESCNS(=O)(=O)c1ccc(/N=N/c2c(O)[nH]c3ccc(-n4cncn4)cc23)cc1.NS(=O)(=O)c1ccc(/N=N/c2c(O)[nH]c3ccc(S(=O)(=O)O)cc23)cc1.[Na]
InChIInChI=1S/C17H15N7O3S.C14H12N4O6S2.Na/c1-18-28(26,27)13-5-2-11(3-6-13)22-23-16-14-8-12(24-10-19-9-20-24)4-7-15(14)21-17(16)25;15-25(20,21)9-3-1-8(2-4-9)17-18-13-11-7-10(26(22,23)24)5-6-12(11)16-14(13)19;/h2-10,18,21,25H,1H3;1-7,16,19H,(H2,15,20,21)(H,22,23,24);/b23-22+;18-17+;
InChIKeyMNFXZLRMXUUCQM-PXHZSZSKSA-N
MW816.82 g/mol
LogP4.58
Rot. Bonds9

About CID 173165002

CID 173165002 (PubChem CID 173165002) has the molecular formula C31H27N11NaO9S3 and a molecular weight of 816.82 g/mol.

Molecular Properties

Compound NameCID 173165002
PubChem CID173165002
Molecular FormulaC31H27N11NaO9S3
Molecular Weight816.82 g/mol
Exact Mass816.11
IUPAC Name—
SMILESCNS(=O)(=O)c1ccc(/N=N/c2c(O)[nH]c3ccc(-n4cncn4)cc23)cc1.NS(=O)(=O)c1ccc(/N=N/c2c(O)[nH]c3ccc(S(=O)(=O)O)cc23)cc1.[Na]
InChIInChI=1S/C17H15N7O3S.C14H12N4O6S2.Na/c1-18-28(26,27)13-5-2-11(3-6-13)22-23-16-14-8-12(24-10-19-9-20-24)4-7-15(14)21-17(16)25;15-25(20,21)9-3-1-8(2-4-9)17-18-13-11-7-10(26(22,23)24)5-6-12(11)16-14(13)19;/h2-10,18,21,25H,1H3;1-7,16,19H,(H2,15,20,21)(H,22,23,24);/b23-22+;18-17+;
InChIKeyMNFXZLRMXUUCQM-PXHZSZSKSA-N
XLogP4.58
TPSA312.89 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.82
LogP ≤ 54.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(5-amino-2-hydroxy-1H-indol-3-yl)diazenyl]benzenesulfonamide
CID 135434982
CID 135981069
CID 135981069
4-[(6-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzenesulfonamide
CID 135434992
2-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-3-[(4-sulfamoylphenyl)diazenyl]-1H-indole-5-carboxamide
CID 135434987
4-[[2-hydroxy-4-(2-methylprop-1-enyl)-1H-indol-3-yl]diazenyl]benzenesulfonamide
CID 135409809
5-fluoro-3-[(4-fluorophenyl)diazenyl]-1H-indol-2-ol
CID 135730462
4-[(2-hydroxy-4-methyl-5-nitro-1H-indol-3-yl)diazenyl]benzenesulfonamide;molecular hydrogen
CID 158281519
3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid
CID 14550091
5-ethyl-3-[(4-ethylphenyl)diazenyl]-1H-indol-2-ol
CID 136867526
4-[[3,5-diamino-1-(4-sulfamoylphenyl)pyrazol-4-yl]diazenyl]benzenesulfonamide
CID 171344571
N-[2,6-dihydroxy-3-[[4-(methylsulfamoylmethyl)phenyl]diazenyl]-1H-indol-5-yl]-2-[[4-[(2-hydroxy-5,6-dimethyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]acetamide
CID 136630319
3,5-diamino-2-[[4-(methylsulfamoyl)phenyl]diazenyl]benzoic acid
CID 118689108

Frequently Asked Questions

What is the IUPAC name of CID 173165002?
The IUPAC name of CID 173165002 (CID 173165002) is not available.
What is the SMILES notation for CID 173165002?
The canonical SMILES for CID 173165002 is CNS(=O)(=O)c1ccc(/N=N/c2c(O)[nH]c3ccc(-n4cncn4)cc23)cc1.NS(=O)(=O)c1ccc(/N=N/c2c(O)[nH]c3ccc(S(=O)(=O)O)cc23)cc1.[Na].
What is the InChIKey of CID 173165002?
The InChIKey is MNFXZLRMXUUCQM-PXHZSZSKSA-N. The full InChI is InChI=1S/C17H15N7O3S.C14H12N4O6S2.Na/c1-18-28(26,27)13-5-2-11(3-6-13)22-23-16-14-8-12(24-10-19-9-20-24)4-7-15(14)21-17(16)25;15-25(20,21)9-3-1-8(2-4-9)17-18-13-11-7-10(26(22,23)24)5-6-12(11)16-14(13)19;/h2-10,18,21,25H,1H3;1-7,16,19H,(H2,15,20,21)(H,22,23,24);/b23-22+;18-17+;.
What are the key properties of CID 173165002?
CID 173165002 has a molecular weight of 816.82 g/mol, XLogP of 4.58, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173165002 is sourced from PubChem (CID 173165002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).