trisodium;2,4-diamino-3-[(3-cyanophenyl)diazenyl]-5-[[4-(2-sulfinatooxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]benzenesulfonate;hydroxide

C21H17N7Na3O12S4- — CID 140592812

IUPACtrisodium;2,4-diamino-3-[(3-cyanophenyl)diazenyl]-5-[[4-(2-sulfinatooxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]benzenesulfonate;hydroxide
SMILESN#Cc1cccc(/N=N/c2c(N)c(/N=N/c3ccc(S(=O)(=O)CCO[S-](=O)=O)cc3S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2N)c1.[Na+].[Na+].[Na+].[OH-]
InChIInChI=1S/C21H18N7O11S4.3Na.H2O/c22-11-12-2-1-3-13(8-12)25-28-21-19(23)16(10-18(20(21)24)43(36,37)38)27-26-15-5-4-14(9-17(15)42(33,34)35)41(31,32)7-6-39-40(29)30;;;;/h1-5,8-10H,6-7,23-24H2,(H,33,34,35)(H,36,37,38);;;;1H2/q-1;3*+1;/p-3/b27-26+,28-25+;;;;
InChIKeyNWJGGZGYWRKFBS-FIQCMKGOSA-K
MW756.64 g/mol
LogP-6.79
Rot. Bonds11

About trisodium;2,4-diamino-3-[(3-cyanophenyl)diazenyl]-5-[[4-(2-sulfinatooxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]benzenesulfonate;hydroxide

trisodium;2,4-diamino-3-[(3-cyanophenyl)diazenyl]-5-[[4-(2-sulfinatooxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]benzenesulfonate;hydroxide (PubChem CID 140592812) has the molecular formula C21H17N7Na3O12S4- and a molecular weight of 756.64 g/mol. Its IUPAC name is trisodium;2,4-diamino-3-[(3-cyanophenyl)diazenyl]-5-[[4-(2-sulfinatooxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]benzenesulfonate;hydroxide.

Molecular Properties

Compound Nametrisodium;2,4-diamino-3-[(3-cyanophenyl)diazenyl]-5-[[4-(2-sulfinatooxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]benzenesulfonate;hydroxide
PubChem CID140592812
Molecular FormulaC21H17N7Na3O12S4-
Molecular Weight756.64 g/mol
Exact Mass755.95
IUPAC Nametrisodium;2,4-diamino-3-[(3-cyanophenyl)diazenyl]-5-[[4-(2-sulfinatooxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]benzenesulfonate;hydroxide
SMILESN#Cc1cccc(/N=N/c2c(N)c(/N=N/c3ccc(S(=O)(=O)CCO[S-](=O)=O)cc3S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2N)c1.[Na+].[Na+].[Na+].[OH-]
InChIInChI=1S/C21H18N7O11S4.3Na.H2O/c22-11-12-2-1-3-13(8-12)25-28-21-19(23)16(10-18(20(21)24)43(36,37)38)27-26-15-5-4-14(9-17(15)42(33,34)35)41(31,32)7-6-39-40(29)30;;;;/h1-5,8-10H,6-7,23-24H2,(H,33,34,35)(H,36,37,38);;;;1H2/q-1;3*+1;/p-3/b27-26+,28-25+;;;;
InChIKeyNWJGGZGYWRKFBS-FIQCMKGOSA-K
XLogP-6.79
TPSA347.18 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.64
LogP ≤ 5-6.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trisodium;2,4-diamino-3-[(3-cyanophenyl)diazenyl]-5-[[4-(2-sulfinatooxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]benzenesulfonate;hydroxide?
The IUPAC name of trisodium;2,4-diamino-3-[(3-cyanophenyl)diazenyl]-5-[[4-(2-sulfinatooxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]benzenesulfonate;hydroxide (CID 140592812) is trisodium;2,4-diamino-3-[(3-cyanophenyl)diazenyl]-5-[[4-(2-sulfinatooxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]benzenesulfonate;hydroxide.
What is the SMILES notation for trisodium;2,4-diamino-3-[(3-cyanophenyl)diazenyl]-5-[[4-(2-sulfinatooxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]benzenesulfonate;hydroxide?
The canonical SMILES for trisodium;2,4-diamino-3-[(3-cyanophenyl)diazenyl]-5-[[4-(2-sulfinatooxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]benzenesulfonate;hydroxide is N#Cc1cccc(/N=N/c2c(N)c(/N=N/c3ccc(S(=O)(=O)CCO[S-](=O)=O)cc3S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2N)c1.[Na+].[Na+].[Na+].[OH-].
What is the InChIKey of trisodium;2,4-diamino-3-[(3-cyanophenyl)diazenyl]-5-[[4-(2-sulfinatooxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]benzenesulfonate;hydroxide?
The InChIKey is NWJGGZGYWRKFBS-FIQCMKGOSA-K. The full InChI is InChI=1S/C21H18N7O11S4.3Na.H2O/c22-11-12-2-1-3-13(8-12)25-28-21-19(23)16(10-18(20(21)24)43(36,37)38)27-26-15-5-4-14(9-17(15)42(33,34)35)41(31,32)7-6-39-40(29)30;;;;/h1-5,8-10H,6-7,23-24H2,(H,33,34,35)(H,36,37,38);;;;1H2/q-1;3*+1;/p-3/b27-26+,28-25+;;;;.
What are the key properties of trisodium;2,4-diamino-3-[(3-cyanophenyl)diazenyl]-5-[[4-(2-sulfinatooxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]benzenesulfonate;hydroxide?
trisodium;2,4-diamino-3-[(3-cyanophenyl)diazenyl]-5-[[4-(2-sulfinatooxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]benzenesulfonate;hydroxide has a molecular weight of 756.64 g/mol, XLogP of -6.79, 11 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2,4-diamino-3-[(3-cyanophenyl)diazenyl]-5-[[4-(2-sulfinatooxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]benzenesulfonate;hydroxide is sourced from PubChem (CID 140592812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).