2-[[5-amino-2,6-bis[2-(2-hydroxyethylsulfonyl)ethyl-methylamino]-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

C28H38N8O12S4 — CID 89385167

IUPAC2-[[5-amino-2,6-bis[2-(2-hydroxyethylsulfonyl)ethyl-methylamino]-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESCc1c(N)c(N(C)CCS(=O)(=O)CCO)nc(N(C)CCS(=O)(=O)CCO)c1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C28H38N8O12S4/c1-19-25(29)27(35(2)10-14-49(39,40)16-12-37)30-28(36(3)11-15-50(41,42)17-13-38)26(19)34-33-23-9-6-21(18-24(23)52(46,47)48)32-31-20-4-7-22(8-5-20)51(43,44)45/h4-9,18,37-38H,10-17,29H2,1-3H3,(H,43,44,45)(H,46,47,48)/b32-31+,34-33+
InChIKeyAHSGAKXTPCWGSL-HSBKYFPUSA-N
MW806.92 g/mol
LogP1.98
Rot. Bonds18

About 2-[[5-amino-2,6-bis[2-(2-hydroxyethylsulfonyl)ethyl-methylamino]-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

2-[[5-amino-2,6-bis[2-(2-hydroxyethylsulfonyl)ethyl-methylamino]-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 89385167) has the molecular formula C28H38N8O12S4 and a molecular weight of 806.92 g/mol. Its IUPAC name is 2-[[5-amino-2,6-bis[2-(2-hydroxyethylsulfonyl)ethyl-methylamino]-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[5-amino-2,6-bis[2-(2-hydroxyethylsulfonyl)ethyl-methylamino]-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
PubChem CID89385167
Molecular FormulaC28H38N8O12S4
Molecular Weight806.92 g/mol
Exact Mass806.15
IUPAC Name2-[[5-amino-2,6-bis[2-(2-hydroxyethylsulfonyl)ethyl-methylamino]-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESCc1c(N)c(N(C)CCS(=O)(=O)CCO)nc(N(C)CCS(=O)(=O)CCO)c1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C28H38N8O12S4/c1-19-25(29)27(35(2)10-14-49(39,40)16-12-37)30-28(36(3)11-15-50(41,42)17-13-38)26(19)34-33-23-9-6-21(18-24(23)52(46,47)48)32-31-20-4-7-22(8-5-20)51(43,44)45/h4-9,18,37-38H,10-17,29H2,1-3H3,(H,43,44,45)(H,46,47,48)/b32-31+,34-33+
InChIKeyAHSGAKXTPCWGSL-HSBKYFPUSA-N
XLogP1.98
TPSA312.31 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.92
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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

2-[[4,5-dimethyl-6-(2-sulfooxyethylamino)-2-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 163736510
CID 131884354
CID 131884354
2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 88866349
4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid
CID 3019547
6-amino-3-[[4-[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136735994
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid
CID 20741785
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691
2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]acetic acid
CID 158552960
6-[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 121389252
2-[[2-methyl-4-[[4-[2-[[4-[3-methyl-4-[[2-sulfino-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 121346375
7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89321172

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2,6-bis[2-(2-hydroxyethylsulfonyl)ethyl-methylamino]-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[[5-amino-2,6-bis[2-(2-hydroxyethylsulfonyl)ethyl-methylamino]-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (CID 89385167) is 2-[[5-amino-2,6-bis[2-(2-hydroxyethylsulfonyl)ethyl-methylamino]-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[5-amino-2,6-bis[2-(2-hydroxyethylsulfonyl)ethyl-methylamino]-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[[5-amino-2,6-bis[2-(2-hydroxyethylsulfonyl)ethyl-methylamino]-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is Cc1c(N)c(N(C)CCS(=O)(=O)CCO)nc(N(C)CCS(=O)(=O)CCO)c1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O.
What is the InChIKey of 2-[[5-amino-2,6-bis[2-(2-hydroxyethylsulfonyl)ethyl-methylamino]-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The InChIKey is AHSGAKXTPCWGSL-HSBKYFPUSA-N. The full InChI is InChI=1S/C28H38N8O12S4/c1-19-25(29)27(35(2)10-14-49(39,40)16-12-37)30-28(36(3)11-15-50(41,42)17-13-38)26(19)34-33-23-9-6-21(18-24(23)52(46,47)48)32-31-20-4-7-22(8-5-20)51(43,44)45/h4-9,18,37-38H,10-17,29H2,1-3H3,(H,43,44,45)(H,46,47,48)/b32-31+,34-33+.
What are the key properties of 2-[[5-amino-2,6-bis[2-(2-hydroxyethylsulfonyl)ethyl-methylamino]-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
2-[[5-amino-2,6-bis[2-(2-hydroxyethylsulfonyl)ethyl-methylamino]-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 806.92 g/mol, XLogP of 1.98, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2,6-bis[2-(2-hydroxyethylsulfonyl)ethyl-methylamino]-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 89385167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).