2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate

C19H25N3O8S2 — CID 13007468

IUPAC2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
SMILESCc1cc(N(CCO)CCO)ccc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChIInChI=1S/C19H25N3O8S2/c1-15-14-17(22(8-10-23)9-11-24)4-7-19(15)21-20-16-2-5-18(6-3-16)31(25,26)13-12-30-32(27,28)29/h2-7,14,23-24H,8-13H2,1H3,(H,27,28,29)/b21-20+
InChIKeySOQCXNUOZOVEOS-QZQOTICOSA-N
MW487.56 g/mol
LogP1.79
Rot. Bonds12

About 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate

2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 13007468) has the molecular formula C19H25N3O8S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
PubChem CID13007468
Molecular FormulaC19H25N3O8S2
Molecular Weight487.56 g/mol
Exact Mass487.11
IUPAC Name2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
SMILESCc1cc(N(CCO)CCO)ccc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChIInChI=1S/C19H25N3O8S2/c1-15-14-17(22(8-10-23)9-11-24)4-7-19(15)21-20-16-2-5-18(6-3-16)31(25,26)13-12-30-32(27,28)29/h2-7,14,23-24H,8-13H2,1H3,(H,27,28,29)/b21-20+
InChIKeySOQCXNUOZOVEOS-QZQOTICOSA-N
XLogP1.79
TPSA166.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89159905
2-[[2,6-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366322
2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol
CID 165108289
2-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-phenylanilino]ethanol
CID 101418969
2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid
CID 21429677
2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840
2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366324
4-[[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]diazenyl]benzenesulfonamide
CID 54210128
tetrasodium;tetrakis(2-[4-[[8-amino-1-hydroxy-7-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]phenyl]sulfonylethyl sulfate)
CID 155657834
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 89366239
4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89366390

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate (CID 13007468) is 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate is Cc1cc(N(CCO)CCO)ccc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?
The InChIKey is SOQCXNUOZOVEOS-QZQOTICOSA-N. The full InChI is InChI=1S/C19H25N3O8S2/c1-15-14-17(22(8-10-23)9-11-24)4-7-19(15)21-20-16-2-5-18(6-3-16)31(25,26)13-12-30-32(27,28)29/h2-7,14,23-24H,8-13H2,1H3,(H,27,28,29)/b21-20+.
What are the key properties of 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?
2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 487.56 g/mol, XLogP of 1.79, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 13007468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).