CID 170843193

C30H23N5Na2O8S2 — CID 170843193

IUPAC—
SMILESCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)c3ccccc3)ccc2c1O.[Na].[Na]
InChIInChI=1S/C30H23N5O8S2.2Na/c1-18-15-23(33-32-21-7-11-24(12-8-21)44(38,39)40)10-14-26(18)34-35-28-27(45(41,42)43)17-20-16-22(9-13-25(20)29(28)36)31-30(37)19-5-3-2-4-6-19;;/h2-17,36H,1H3,(H,31,37)(H,38,39,40)(H,41,42,43);;/b33-32+,35-34+;;
InChIKeyTVRRCMSUDOVSMB-NDRCTJIESA-N
MW691.66 g/mol
LogP6.67
Rot. Bonds8

About CID 170843193

CID 170843193 (PubChem CID 170843193) has the molecular formula C30H23N5Na2O8S2 and a molecular weight of 691.66 g/mol.

Molecular Properties

Compound NameCID 170843193
PubChem CID170843193
Molecular FormulaC30H23N5Na2O8S2
Molecular Weight691.66 g/mol
Exact Mass691.08
IUPAC Name—
SMILESCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)c3ccccc3)ccc2c1O.[Na].[Na]
InChIInChI=1S/C30H23N5O8S2.2Na/c1-18-15-23(33-32-21-7-11-24(12-8-21)44(38,39)40)10-14-26(18)34-35-28-27(45(41,42)43)17-20-16-22(9-13-25(20)29(28)36)31-30(37)19-5-3-2-4-6-19;;/h2-17,36H,1H3,(H,31,37)(H,38,39,40)(H,41,42,43);;/b33-32+,35-34+;;
InChIKeyTVRRCMSUDOVSMB-NDRCTJIESA-N
XLogP6.67
TPSA207.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.66
LogP ≤ 56.67
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

7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136775141
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189854
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200838
sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 135422260
7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 143799559
3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 136917498
7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[[3-methyl-4-[[4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194789
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137280045
tetrasodium;3-[[4-[[4-[(4-amino-3-sulfonatophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-7-benzamido-4-hydroxynaphthalene-2-sulfonate
CID 171391234
3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid
CID 136603061
7-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137280027
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606748

Frequently Asked Questions

What is the IUPAC name of CID 170843193?
The IUPAC name of CID 170843193 (CID 170843193) is not available.
What is the SMILES notation for CID 170843193?
The canonical SMILES for CID 170843193 is Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)c3ccccc3)ccc2c1O.[Na].[Na].
What is the InChIKey of CID 170843193?
The InChIKey is TVRRCMSUDOVSMB-NDRCTJIESA-N. The full InChI is InChI=1S/C30H23N5O8S2.2Na/c1-18-15-23(33-32-21-7-11-24(12-8-21)44(38,39)40)10-14-26(18)34-35-28-27(45(41,42)43)17-20-16-22(9-13-25(20)29(28)36)31-30(37)19-5-3-2-4-6-19;;/h2-17,36H,1H3,(H,31,37)(H,38,39,40)(H,41,42,43);;/b33-32+,35-34+;;.
What are the key properties of CID 170843193?
CID 170843193 has a molecular weight of 691.66 g/mol, XLogP of 6.67, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170843193 is sourced from PubChem (CID 170843193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).