disodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide

C31H28N6Na2O12S4 — CID 173058194

IUPACdisodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide
SMILESCC(=O)Nc1cc2c(O)c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-].NS(=O)(=O)c1ccc(NCc2ccccc2)cc1.[Na+].[Na+]
InChIInChI=1S/C18H16N4O10S3.C13H14N2O2S.2Na/c1-9(23)20-14-8-13-10(6-15(14)34(27,28)29)7-16(35(30,31)32)17(18(13)24)22-21-11-2-4-12(5-3-11)33(19,25)26;14-18(16,17)13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11;;/h2-8,24H,1H3,(H,20,23)(H2,19,25,26)(H,27,28,29)(H,30,31,32);1-9,15H,10H2,(H2,14,16,17);;/q;;2*+1/p-2/b22-21+;;;
InChIKeyBKTVCCSEPWCTQN-ZRUFZDNISA-L
MW850.84 g/mol
LogP-2.67
Rot. Bonds10

About disodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide

disodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide (PubChem CID 173058194) has the molecular formula C31H28N6Na2O12S4 and a molecular weight of 850.84 g/mol. Its IUPAC name is disodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide.

Molecular Properties

Compound Namedisodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide
PubChem CID173058194
Molecular FormulaC31H28N6Na2O12S4
Molecular Weight850.84 g/mol
Exact Mass850.04
IUPAC Namedisodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide
SMILESCC(=O)Nc1cc2c(O)c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-].NS(=O)(=O)c1ccc(NCc2ccccc2)cc1.[Na+].[Na+]
InChIInChI=1S/C18H16N4O10S3.C13H14N2O2S.2Na/c1-9(23)20-14-8-13-10(6-15(14)34(27,28)29)7-16(35(30,31)32)17(18(13)24)22-21-11-2-4-12(5-3-11)33(19,25)26;14-18(16,17)13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11;;/h2-8,24H,1H3,(H,20,23)(H2,19,25,26)(H,27,28,29)(H,30,31,32);1-9,15H,10H2,(H2,14,16,17);;/q;;2*+1/p-2/b22-21+;;;
InChIKeyBKTVCCSEPWCTQN-ZRUFZDNISA-L
XLogP-2.67
TPSA320.80 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.84
LogP ≤ 5-2.67
H-Bond Donors ≤ 55
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

6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate
CID 171319022
sodium 7-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate
CID 135570888
5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 5181158
trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565092
4-hydroxy-6-[(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoylamino]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 177409198
3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723
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
tetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 135853963
sodium 4-acetamido-5-hydroxy-8-[(4-sulfamoylphenyl)diazenyl]naphthalene-1-sulfonate
CID 135593875
7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136785035
trisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane
CID 159153381
disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135755703

Frequently Asked Questions

What is the IUPAC name of disodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide?
The IUPAC name of disodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide (CID 173058194) is disodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide.
What is the SMILES notation for disodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide?
The canonical SMILES for disodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide is CC(=O)Nc1cc2c(O)c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-].NS(=O)(=O)c1ccc(NCc2ccccc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide?
The InChIKey is BKTVCCSEPWCTQN-ZRUFZDNISA-L. The full InChI is InChI=1S/C18H16N4O10S3.C13H14N2O2S.2Na/c1-9(23)20-14-8-13-10(6-15(14)34(27,28)29)7-16(35(30,31)32)17(18(13)24)22-21-11-2-4-12(5-3-11)33(19,25)26;14-18(16,17)13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11;;/h2-8,24H,1H3,(H,20,23)(H2,19,25,26)(H,27,28,29)(H,30,31,32);1-9,15H,10H2,(H2,14,16,17);;/q;;2*+1/p-2/b22-21+;;;.
What are the key properties of disodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide?
disodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide has a molecular weight of 850.84 g/mol, XLogP of -2.67, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-acetamido-4-hydroxy-3-[(4-sulfamoylphenyl)diazenyl]naphthalene-2,7-disulfonate;4-(benzylamino)benzenesulfonamide is sourced from PubChem (CID 173058194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).