[6-ethenyl-2-[4-[[4-(6-ethenyl-7-sulfo-1,3-benzothiazol-2-yl)-2-sulfophenyl]diazenyl]-3-methyloxoniosulfonylphenyl]-1,3-benzothiazol-7-yl]sulfonyl-methyloxidanium

C32H26N4O12S6+2 — CID 163575898

IUPAC[6-ethenyl-2-[4-[[4-(6-ethenyl-7-sulfo-1,3-benzothiazol-2-yl)-2-sulfophenyl]diazenyl]-3-methyloxoniosulfonylphenyl]-1,3-benzothiazol-7-yl]sulfonyl-methyloxidanium
SMILESC=Cc1ccc2nc(-c3ccc(/N=N/c4ccc(-c5nc6ccc(C=C)c(S(=O)(=O)[OH+]C)c6s5)cc4S(=O)(=O)[OH+]C)c(S(=O)(=O)O)c3)sc2c1S(=O)(=O)O
InChIInChI=1S/C32H24N4O12S6/c1-5-17-7-13-23-27(29(17)52(40,41)42)49-31(33-23)19-9-11-21(25(15-19)51(37,38)39)35-36-22-12-10-20(16-26(22)53(43,44)47-3)32-34-24-14-8-18(6-2)30(28(24)50-32)54(45,46)48-4/h5-16H,1-2H2,3-4H3,(H,37,38,39)(H,40,41,42)/p+2/b36-35+
InChIKeyGDKWJUPFRBBQJM-ULDVOPSXSA-P
MW850.98 g/mol
LogP6.13
Rot. Bonds12

About [6-ethenyl-2-[4-[[4-(6-ethenyl-7-sulfo-1,3-benzothiazol-2-yl)-2-sulfophenyl]diazenyl]-3-methyloxoniosulfonylphenyl]-1,3-benzothiazol-7-yl]sulfonyl-methyloxidanium

[6-ethenyl-2-[4-[[4-(6-ethenyl-7-sulfo-1,3-benzothiazol-2-yl)-2-sulfophenyl]diazenyl]-3-methyloxoniosulfonylphenyl]-1,3-benzothiazol-7-yl]sulfonyl-methyloxidanium (PubChem CID 163575898) has the molecular formula C32H26N4O12S6+2 and a molecular weight of 850.98 g/mol. Its IUPAC name is [6-ethenyl-2-[4-[[4-(6-ethenyl-7-sulfo-1,3-benzothiazol-2-yl)-2-sulfophenyl]diazenyl]-3-methyloxoniosulfonylphenyl]-1,3-benzothiazol-7-yl]sulfonyl-methyloxidanium.

Molecular Properties

Compound Name[6-ethenyl-2-[4-[[4-(6-ethenyl-7-sulfo-1,3-benzothiazol-2-yl)-2-sulfophenyl]diazenyl]-3-methyloxoniosulfonylphenyl]-1,3-benzothiazol-7-yl]sulfonyl-methyloxidanium
PubChem CID163575898
Molecular FormulaC32H26N4O12S6+2
Molecular Weight850.98 g/mol
Exact Mass849.99
IUPAC Name[6-ethenyl-2-[4-[[4-(6-ethenyl-7-sulfo-1,3-benzothiazol-2-yl)-2-sulfophenyl]diazenyl]-3-methyloxoniosulfonylphenyl]-1,3-benzothiazol-7-yl]sulfonyl-methyloxidanium
SMILESC=Cc1ccc2nc(-c3ccc(/N=N/c4ccc(-c5nc6ccc(C=C)c(S(=O)(=O)[OH+]C)c6s5)cc4S(=O)(=O)[OH+]C)c(S(=O)(=O)O)c3)sc2c1S(=O)(=O)O
InChIInChI=1S/C32H24N4O12S6/c1-5-17-7-13-23-27(29(17)52(40,41)42)49-31(33-23)19-9-11-21(25(15-19)51(37,38)39)35-36-22-12-10-20(16-26(22)53(43,44)47-3)32-34-24-14-8-18(6-2)30(28(24)50-32)54(45,46)48-4/h5-16H,1-2H2,3-4H3,(H,37,38,39)(H,40,41,42)/p+2/b36-35+
InChIKeyGDKWJUPFRBBQJM-ULDVOPSXSA-P
XLogP6.13
TPSA253.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.98
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-ethenyl-2-[4-[[4-(6-ethenyl-7-sulfo-1,3-benzothiazol-2-yl)-2-sulfophenyl]diazenyl]-3-methyloxoniosulfonylphenyl]-1,3-benzothiazol-7-yl]sulfonyl-methyloxidanium?
The IUPAC name of [6-ethenyl-2-[4-[[4-(6-ethenyl-7-sulfo-1,3-benzothiazol-2-yl)-2-sulfophenyl]diazenyl]-3-methyloxoniosulfonylphenyl]-1,3-benzothiazol-7-yl]sulfonyl-methyloxidanium (CID 163575898) is [6-ethenyl-2-[4-[[4-(6-ethenyl-7-sulfo-1,3-benzothiazol-2-yl)-2-sulfophenyl]diazenyl]-3-methyloxoniosulfonylphenyl]-1,3-benzothiazol-7-yl]sulfonyl-methyloxidanium.
What is the SMILES notation for [6-ethenyl-2-[4-[[4-(6-ethenyl-7-sulfo-1,3-benzothiazol-2-yl)-2-sulfophenyl]diazenyl]-3-methyloxoniosulfonylphenyl]-1,3-benzothiazol-7-yl]sulfonyl-methyloxidanium?
The canonical SMILES for [6-ethenyl-2-[4-[[4-(6-ethenyl-7-sulfo-1,3-benzothiazol-2-yl)-2-sulfophenyl]diazenyl]-3-methyloxoniosulfonylphenyl]-1,3-benzothiazol-7-yl]sulfonyl-methyloxidanium is C=Cc1ccc2nc(-c3ccc(/N=N/c4ccc(-c5nc6ccc(C=C)c(S(=O)(=O)[OH+]C)c6s5)cc4S(=O)(=O)[OH+]C)c(S(=O)(=O)O)c3)sc2c1S(=O)(=O)O.
What is the InChIKey of [6-ethenyl-2-[4-[[4-(6-ethenyl-7-sulfo-1,3-benzothiazol-2-yl)-2-sulfophenyl]diazenyl]-3-methyloxoniosulfonylphenyl]-1,3-benzothiazol-7-yl]sulfonyl-methyloxidanium?
The InChIKey is GDKWJUPFRBBQJM-ULDVOPSXSA-P. The full InChI is InChI=1S/C32H24N4O12S6/c1-5-17-7-13-23-27(29(17)52(40,41)42)49-31(33-23)19-9-11-21(25(15-19)51(37,38)39)35-36-22-12-10-20(16-26(22)53(43,44)47-3)32-34-24-14-8-18(6-2)30(28(24)50-32)54(45,46)48-4/h5-16H,1-2H2,3-4H3,(H,37,38,39)(H,40,41,42)/p+2/b36-35+.
What are the key properties of [6-ethenyl-2-[4-[[4-(6-ethenyl-7-sulfo-1,3-benzothiazol-2-yl)-2-sulfophenyl]diazenyl]-3-methyloxoniosulfonylphenyl]-1,3-benzothiazol-7-yl]sulfonyl-methyloxidanium?
[6-ethenyl-2-[4-[[4-(6-ethenyl-7-sulfo-1,3-benzothiazol-2-yl)-2-sulfophenyl]diazenyl]-3-methyloxoniosulfonylphenyl]-1,3-benzothiazol-7-yl]sulfonyl-methyloxidanium has a molecular weight of 850.98 g/mol, XLogP of 6.13, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethenyl-2-[4-[[4-(6-ethenyl-7-sulfo-1,3-benzothiazol-2-yl)-2-sulfophenyl]diazenyl]-3-methyloxoniosulfonylphenyl]-1,3-benzothiazol-7-yl]sulfonyl-methyloxidanium is sourced from PubChem (CID 163575898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).