tetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

C35H24N6Na4O16S4 — CID 135853963

IUPACtetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
SMILESCCOc1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccc(S(=O)(=O)[O-])cc6)c(S(=O)(=O)[O-])cc5c4)ccc3c2O)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C35H28N6O16S4.4Na/c1-2-57-27-12-7-23(17-28(27)59(48,49)50)39-41-32-30(61(54,55)56)16-19-14-22(6-11-26(19)34(32)43)37-35(44)36-21-5-10-25-18(13-21)15-29(60(51,52)53)31(33(25)42)40-38-20-3-8-24(9-4-20)58(45,46)47;;;;/h3-17,42-43H,2H2,1H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4/b40-38+,41-39+;;;;
InChIKeyOZALKPHYLATCHI-RRJGSHPESA-J
MW1004.83 g/mol
LogP-6.09
Rot. Bonds12

About tetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

tetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate (PubChem CID 135853963) has the molecular formula C35H24N6Na4O16S4 and a molecular weight of 1004.83 g/mol. Its IUPAC name is tetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Nametetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
PubChem CID135853963
Molecular FormulaC35H24N6Na4O16S4
Molecular Weight1004.83 g/mol
Exact Mass1003.97
IUPAC Nametetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
SMILESCCOc1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccc(S(=O)(=O)[O-])cc6)c(S(=O)(=O)[O-])cc5c4)ccc3c2O)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C35H28N6O16S4.4Na/c1-2-57-27-12-7-23(17-28(27)59(48,49)50)39-41-32-30(61(54,55)56)16-19-14-22(6-11-26(19)34(32)43)37-35(44)36-21-5-10-25-18(13-21)15-29(60(51,52)53)31(33(25)42)40-38-20-3-8-24(9-4-20)58(45,46)47;;;;/h3-17,42-43H,2H2,1H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4/b40-38+,41-39+;;;;
InChIKeyOZALKPHYLATCHI-RRJGSHPESA-J
XLogP-6.09
TPSA369.06 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.83
LogP ≤ 5-6.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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

CID 170845776
CID 170845776
trisodium;4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(3-methoxyphenyl)diazenyl]naphthalene-2-sulfonate
CID 136661768
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
4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonate
CID 4186805
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
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
sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666463
7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137230739
7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136785035
trisodium;6-[[6-[[6-[(2-methoxyphenyl)methyldiazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-2-sulfonate
CID 170843419
5-acetamido-3-[(4-acetamidophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 5181158
6-[[6-[[6-[(3-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-2-sulfonate
CID 139031803

Frequently Asked Questions

What is the IUPAC name of tetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
The IUPAC name of 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) is tetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for tetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for tetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate is CCOc1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccc(S(=O)(=O)[O-])cc6)c(S(=O)(=O)[O-])cc5c4)ccc3c2O)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
The InChIKey is OZALKPHYLATCHI-RRJGSHPESA-J. The full InChI is InChI=1S/C35H28N6O16S4.4Na/c1-2-57-27-12-7-23(17-28(27)59(48,49)50)39-41-32-30(61(54,55)56)16-19-14-22(6-11-26(19)34(32)43)37-35(44)36-21-5-10-25-18(13-21)15-29(60(51,52)53)31(33(25)42)40-38-20-3-8-24(9-4-20)58(45,46)47;;;;/h3-17,42-43H,2H2,1H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4/b40-38+,41-39+;;;;.
What are the key properties of tetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?
tetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate has a molecular weight of 1004.83 g/mol, XLogP of -6.09, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 135853963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).