sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate

C35H27N6NaO13S4 — CID 23668789

IUPACsodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate
SMILESCc1cc(NC(=O)Nc2ccc(/N=N/c3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c(C)c2)ccc1/N=N/c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)[O-])c2c1.[Na+]
InChIInChI=1S/C35H28N6O13S4.Na/c1-19-11-23(7-9-31(19)40-38-25-5-3-21-13-27(55(43,44)45)17-33(29(21)15-25)57(49,50)51)36-35(42)37-24-8-10-32(20(2)12-24)41-39-26-6-4-22-14-28(56(46,47)48)18-34(30(22)16-26)58(52,53)54;/h3-18H,1-2H3,(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);/q;+1/p-1/b40-38+,41-39+;
InChIKeyWWPAHHNGEYIRTN-VXEFGMLISA-M
MW890.89 g/mol
LogP4.73
Rot. Bonds10

About sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate

sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate (PubChem CID 23668789) has the molecular formula C35H27N6NaO13S4 and a molecular weight of 890.89 g/mol. Its IUPAC name is sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate
PubChem CID23668789
Molecular FormulaC35H27N6NaO13S4
Molecular Weight890.89 g/mol
Exact Mass890.04
IUPAC Namesodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate
SMILESCc1cc(NC(=O)Nc2ccc(/N=N/c3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c(C)c2)ccc1/N=N/c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)[O-])c2c1.[Na+]
InChIInChI=1S/C35H28N6O13S4.Na/c1-19-11-23(7-9-31(19)40-38-25-5-3-21-13-27(55(43,44)45)17-33(29(21)15-25)57(49,50)51)36-35(42)37-24-8-10-32(20(2)12-24)41-39-26-6-4-22-14-28(56(46,47)48)18-34(30(22)16-26)58(52,53)54;/h3-18H,1-2H3,(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);/q;+1/p-1/b40-38+,41-39+;
InChIKeyWWPAHHNGEYIRTN-VXEFGMLISA-M
XLogP4.73
TPSA310.88 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.89
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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'}

Analyze sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 170845603
CID 170845603
trisodium;7-[[3-methyl-4-[[3-methyl-4-[[4-[(4-oxidoperoxysulfanylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]naphthalene-1,3-disulfonate
CID 20679365
7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89321172
7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89047064
trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate
CID 6454997
7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 71440542
hexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate
CID 59456619
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-[[4-chloro-6-[3-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 90368939
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-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 135965419
7-[[4-[[4-[[4-[[4-[(6,8-disulfo-7,8-dihydronaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethylphenyl]carbamoylamino]-2,5-dimethylphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 146202031

Frequently Asked Questions

What is the IUPAC name of sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate?
The IUPAC name of sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate (CID 23668789) is sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate.
What is the SMILES notation for sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate?
The canonical SMILES for sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate is Cc1cc(NC(=O)Nc2ccc(/N=N/c3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c(C)c2)ccc1/N=N/c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)[O-])c2c1.[Na+].
What is the InChIKey of sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate?
The InChIKey is WWPAHHNGEYIRTN-VXEFGMLISA-M. The full InChI is InChI=1S/C35H28N6O13S4.Na/c1-19-11-23(7-9-31(19)40-38-25-5-3-21-13-27(55(43,44)45)17-33(29(21)15-25)57(49,50)51)36-35(42)37-24-8-10-32(20(2)12-24)41-39-26-6-4-22-14-28(56(46,47)48)18-34(30(22)16-26)58(52,53)54;/h3-18H,1-2H3,(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);/q;+1/p-1/b40-38+,41-39+;.
What are the key properties of sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate?
sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate has a molecular weight of 890.89 g/mol, XLogP of 4.73, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate is sourced from PubChem (CID 23668789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).