CID 137241911

C31H25N5Na2O7S — CID 137241911

IUPAC—
SMILESCN(C)c1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)cc3)c(O)c2c1.[Na].[Na]
InChIInChI=1S/C31H25N5O7S.2Na/c1-36(2)24-13-7-20-15-28(44(41,42)43)29(30(38)25(20)17-24)35-33-22-10-5-19(6-11-22)18-3-8-21(9-4-18)32-34-23-12-14-27(37)26(16-23)31(39)40;;/h3-17,37-38H,1-2H3,(H,39,40)(H,41,42,43);;/b34-32+,35-33+;;
InChIKeySXCBZVSYSOCTNO-DCQXEBMNSA-N
MW657.62 g/mol
LogP7.00
Rot. Bonds8

About CID 137241911

CID 137241911 (PubChem CID 137241911) has the molecular formula C31H25N5Na2O7S and a molecular weight of 657.62 g/mol.

Molecular Properties

Compound NameCID 137241911
PubChem CID137241911
Molecular FormulaC31H25N5Na2O7S
Molecular Weight657.62 g/mol
Exact Mass657.13
IUPAC Name—
SMILESCN(C)c1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)cc3)c(O)c2c1.[Na].[Na]
InChIInChI=1S/C31H25N5O7S.2Na/c1-36(2)24-13-7-20-15-28(44(41,42)43)29(30(38)25(20)17-24)35-33-22-10-5-19(6-11-22)18-3-8-21(9-4-18)32-34-23-12-14-27(37)26(16-23)31(39)40;;/h3-17,37-38H,1-2H3,(H,39,40)(H,41,42,43);;/b34-32+,35-33+;;
InChIKeySXCBZVSYSOCTNO-DCQXEBMNSA-N
XLogP7.00
TPSA184.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.62
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid
CID 136714766
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
5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 165430232
CID 137177090
CID 137177090
5-[[4-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137492459
5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136814778
trisodium 5-{(E)-[4'-((Z)-{4-[(E)-(8-amino-1-hydroxy-6-sulfonato-3-sulfonothioato-2-naphthyl)diazenyl]-1-naphthyl}diazenyl)[1,1'-biphenyl]-4-yl]diazenyl}-2-hydroxybenzoate
CID 137185022
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
sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135422075
4-hydroxy-6-methyl-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 154602868
5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 165363030
trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137255453

Frequently Asked Questions

What is the IUPAC name of CID 137241911?
The IUPAC name of CID 137241911 (CID 137241911) is not available.
What is the SMILES notation for CID 137241911?
The canonical SMILES for CID 137241911 is CN(C)c1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)cc3)c(O)c2c1.[Na].[Na].
What is the InChIKey of CID 137241911?
The InChIKey is SXCBZVSYSOCTNO-DCQXEBMNSA-N. The full InChI is InChI=1S/C31H25N5O7S.2Na/c1-36(2)24-13-7-20-15-28(44(41,42)43)29(30(38)25(20)17-24)35-33-22-10-5-19(6-11-22)18-3-8-21(9-4-18)32-34-23-12-14-27(37)26(16-23)31(39)40;;/h3-17,37-38H,1-2H3,(H,39,40)(H,41,42,43);;/b34-32+,35-33+;;.
What are the key properties of CID 137241911?
CID 137241911 has a molecular weight of 657.62 g/mol, XLogP of 7.00, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137241911 is sourced from PubChem (CID 137241911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).