CID 137177090

C31H22N6Na2O8S — CID 137177090

IUPAC—
SMILESO=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(/N=N/c5ccc(S(=O)(=O)O)cc5)c4O)cc3)cc2)ccc1O.[Na].[Na]
InChIInChI=1S/C31H22N6O8S.2Na/c38-27-15-11-23(17-25(27)31(41)42)35-32-20-5-1-18(2-6-20)19-3-7-21(8-4-19)33-36-26-14-16-28(39)29(30(26)40)37-34-22-9-12-24(13-10-22)46(43,44)45;;/h1-17,38-40H,(H,41,42)(H,43,44,45);;/b35-32+,36-33+,37-34+;;
InChIKeyBGAFVEAFKWJXJF-ITNIHSDHSA-N
MW684.60 g/mol
LogP7.90
Rot. Bonds9

About CID 137177090

CID 137177090 (PubChem CID 137177090) has the molecular formula C31H22N6Na2O8S and a molecular weight of 684.60 g/mol.

Molecular Properties

Compound NameCID 137177090
PubChem CID137177090
Molecular FormulaC31H22N6Na2O8S
Molecular Weight684.60 g/mol
Exact Mass684.10
IUPAC Name—
SMILESO=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(/N=N/c5ccc(S(=O)(=O)O)cc5)c4O)cc3)cc2)ccc1O.[Na].[Na]
InChIInChI=1S/C31H22N6O8S.2Na/c38-27-15-11-23(17-25(27)31(41)42)35-32-20-5-1-18(2-6-20)19-3-7-21(8-4-19)33-36-26-14-16-28(39)29(30(26)40)37-34-22-9-12-24(13-10-22)46(43,44)45;;/h1-17,38-40H,(H,41,42)(H,43,44,45);;/b35-32+,36-33+,37-34+;;
InChIKeyBGAFVEAFKWJXJF-ITNIHSDHSA-N
XLogP7.90
TPSA226.52 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.60
LogP ≤ 57.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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

sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135422075
sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135534396
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate
CID 165363100
7-[[2,6-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 135854012
5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 165362994
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135565243
CID 170844942
CID 170844942
5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917449
sodium 5-[[4-[4-[[2,4-diamino-3-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135534319
CID 137241911
CID 137241911

Frequently Asked Questions

What is the IUPAC name of CID 137177090?
The IUPAC name of CID 137177090 (CID 137177090) is not available.
What is the SMILES notation for CID 137177090?
The canonical SMILES for CID 137177090 is O=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(/N=N/c5ccc(S(=O)(=O)O)cc5)c4O)cc3)cc2)ccc1O.[Na].[Na].
What is the InChIKey of CID 137177090?
The InChIKey is BGAFVEAFKWJXJF-ITNIHSDHSA-N. The full InChI is InChI=1S/C31H22N6O8S.2Na/c38-27-15-11-23(17-25(27)31(41)42)35-32-20-5-1-18(2-6-20)19-3-7-21(8-4-19)33-36-26-14-16-28(39)29(30(26)40)37-34-22-9-12-24(13-10-22)46(43,44)45;;/h1-17,38-40H,(H,41,42)(H,43,44,45);;/b35-32+,36-33+,37-34+;;.
What are the key properties of CID 137177090?
CID 137177090 has a molecular weight of 684.60 g/mol, XLogP of 7.90, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137177090 is sourced from PubChem (CID 137177090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).