2-[4-[[4-[bis(2-sulfooxyethyl)amino]phenyl]diazenyl]-2-chlorophenyl]sulfonylethyl hydrogen sulfate

C18H22ClN3O14S4 — CID 146159961

IUPAC2-[4-[[4-[bis(2-sulfooxyethyl)amino]phenyl]diazenyl]-2-chlorophenyl]sulfonylethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCN(CCOS(=O)(=O)O)c1ccc(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C18H22ClN3O14S4/c19-17-13-15(3-6-18(17)37(23,24)12-11-36-40(31,32)33)21-20-14-1-4-16(5-2-14)22(7-9-34-38(25,26)27)8-10-35-39(28,29)30/h1-6,13H,7-12H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)/b21-20+
InChIKeyMNKPLEWINRJKAR-QZQOTICOSA-N
MW668.10 g/mol
LogP1.79
Rot. Bonds16

About 2-[4-[[4-[bis(2-sulfooxyethyl)amino]phenyl]diazenyl]-2-chlorophenyl]sulfonylethyl hydrogen sulfate

2-[4-[[4-[bis(2-sulfooxyethyl)amino]phenyl]diazenyl]-2-chlorophenyl]sulfonylethyl hydrogen sulfate (PubChem CID 146159961) has the molecular formula C18H22ClN3O14S4 and a molecular weight of 668.10 g/mol. Its IUPAC name is 2-[4-[[4-[bis(2-sulfooxyethyl)amino]phenyl]diazenyl]-2-chlorophenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4-[[4-[bis(2-sulfooxyethyl)amino]phenyl]diazenyl]-2-chlorophenyl]sulfonylethyl hydrogen sulfate
PubChem CID146159961
Molecular FormulaC18H22ClN3O14S4
Molecular Weight668.10 g/mol
Exact Mass666.97
IUPAC Name2-[4-[[4-[bis(2-sulfooxyethyl)amino]phenyl]diazenyl]-2-chlorophenyl]sulfonylethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCN(CCOS(=O)(=O)O)c1ccc(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C18H22ClN3O14S4/c19-17-13-15(3-6-18(17)37(23,24)12-11-36-40(31,32)33)21-20-14-1-4-16(5-2-14)22(7-9-34-38(25,26)27)8-10-35-39(28,29)30/h1-6,13H,7-12H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)/b21-20+
InChIKeyMNKPLEWINRJKAR-QZQOTICOSA-N
XLogP1.79
TPSA252.90 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.10
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 13007468
disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate
CID 13007465
2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89159905
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid
CID 101369101
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632
2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid
CID 21429677
2-[4-[[4-chloro-5-[(1,3-dioxoinden-2-ylidene)methyl]-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl hydrogen sulfate;sulfuric acid
CID 87198058
2-[[2,6-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366322
2-[4-[[2-chloro-4-[ethyl-[2-(trioxidanylsulfanyloxy)ethyl]amino]-5-methoxyphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 22886164
2-[3-methyl-N-(2-sulfooxyethyl)anilino]ethyl hydrogen sulfate
CID 88528148
2-(2,4-diaminophenyl)sulfonylethyl hydrogen sulfate
CID 14273541

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[bis(2-sulfooxyethyl)amino]phenyl]diazenyl]-2-chlorophenyl]sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-[4-[[4-[bis(2-sulfooxyethyl)amino]phenyl]diazenyl]-2-chlorophenyl]sulfonylethyl hydrogen sulfate (CID 146159961) is 2-[4-[[4-[bis(2-sulfooxyethyl)amino]phenyl]diazenyl]-2-chlorophenyl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[4-[[4-[bis(2-sulfooxyethyl)amino]phenyl]diazenyl]-2-chlorophenyl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[4-[[4-[bis(2-sulfooxyethyl)amino]phenyl]diazenyl]-2-chlorophenyl]sulfonylethyl hydrogen sulfate is O=S(=O)(O)OCCN(CCOS(=O)(=O)O)c1ccc(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[[4-[bis(2-sulfooxyethyl)amino]phenyl]diazenyl]-2-chlorophenyl]sulfonylethyl hydrogen sulfate?
The InChIKey is MNKPLEWINRJKAR-QZQOTICOSA-N. The full InChI is InChI=1S/C18H22ClN3O14S4/c19-17-13-15(3-6-18(17)37(23,24)12-11-36-40(31,32)33)21-20-14-1-4-16(5-2-14)22(7-9-34-38(25,26)27)8-10-35-39(28,29)30/h1-6,13H,7-12H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)/b21-20+.
What are the key properties of 2-[4-[[4-[bis(2-sulfooxyethyl)amino]phenyl]diazenyl]-2-chlorophenyl]sulfonylethyl hydrogen sulfate?
2-[4-[[4-[bis(2-sulfooxyethyl)amino]phenyl]diazenyl]-2-chlorophenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 668.10 g/mol, XLogP of 1.79, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[bis(2-sulfooxyethyl)amino]phenyl]diazenyl]-2-chlorophenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 146159961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).