3-[[(3Z,5E)-6-cyano-3,5-dimethyl-7-methylidenenona-3,5-dien-4-yl]diazenyl]buta-1,3-diene-2-sulfonic acid;2-[4-[[5-cyano-2-(2-ethenylsulfinylethylamino)-4-methyl-6-(2-sulfinooxyethylamino)-3-pyridinyl]diazenyl]-3-sulfophenyl]-8-sulfinobenzo[e]benzotriazole-6-sulfonic acid

C46H50N12O15S6 — CID 143390788

IUPAC3-[[(3Z,5E)-6-cyano-3,5-dimethyl-7-methylidenenona-3,5-dien-4-yl]diazenyl]buta-1,3-diene-2-sulfonic acid;2-[4-[[5-cyano-2-(2-ethenylsulfinylethylamino)-4-methyl-6-(2-sulfinooxyethylamino)-3-pyridinyl]diazenyl]-3-sulfophenyl]-8-sulfinobenzo[e]benzotriazole-6-sulfonic acid
SMILESC=C(/N=N/C(=C(/C)CC)/C(C)=C(/C#N)C(=C)CC)C(=C)S(=O)(=O)O.C=CS(=O)CCNc1nc(NCCOS(=O)O)c(C#N)c(C)c1/N=N/c1ccc(-n2nc3ccc4c(S(=O)(=O)O)cc(S(=O)O)cc4c3n2)cc1S(=O)(=O)O
InChIInChI=1S/C29H27N9O12S5.C17H23N3O3S/c1-3-51(39)11-9-32-29-26(16(2)21(15-30)28(33-29)31-8-10-50-53(42)43)35-34-22-6-4-17(12-25(22)55(47,48)49)38-36-23-7-5-19-20(27(23)37-38)13-18(52(40)41)14-24(19)54(44,45)46;1-8-11(3)16(10-18)13(5)17(12(4)9-2)20-19-14(6)15(7)24(21,22)23/h3-7,12-14H,1,8-11H2,2H3,(H,40,41)(H,42,43)(H2,31,32,33)(H,44,45,46)(H,47,48,49);3,6-9H2,1-2,4-5H3,(H,21,22,23)/b35-34+;16-13-,17-12-,20-19+
InChIKeyNQVUQVJPRRFDCW-FDPWZTMBSA-N
MW1203.38 g/mol
LogP8.35
Rot. Bonds24

About 3-[[(3Z,5E)-6-cyano-3,5-dimethyl-7-methylidenenona-3,5-dien-4-yl]diazenyl]buta-1,3-diene-2-sulfonic acid;2-[4-[[5-cyano-2-(2-ethenylsulfinylethylamino)-4-methyl-6-(2-sulfinooxyethylamino)-3-pyridinyl]diazenyl]-3-sulfophenyl]-8-sulfinobenzo[e]benzotriazole-6-sulfonic acid

3-[[(3Z,5E)-6-cyano-3,5-dimethyl-7-methylidenenona-3,5-dien-4-yl]diazenyl]buta-1,3-diene-2-sulfonic acid;2-[4-[[5-cyano-2-(2-ethenylsulfinylethylamino)-4-methyl-6-(2-sulfinooxyethylamino)-3-pyridinyl]diazenyl]-3-sulfophenyl]-8-sulfinobenzo[e]benzotriazole-6-sulfonic acid (PubChem CID 143390788) has the molecular formula C46H50N12O15S6 and a molecular weight of 1203.38 g/mol. Its IUPAC name is 3-[[(3Z,5E)-6-cyano-3,5-dimethyl-7-methylidenenona-3,5-dien-4-yl]diazenyl]buta-1,3-diene-2-sulfonic acid;2-[4-[[5-cyano-2-(2-ethenylsulfinylethylamino)-4-methyl-6-(2-sulfinooxyethylamino)-3-pyridinyl]diazenyl]-3-sulfophenyl]-8-sulfinobenzo[e]benzotriazole-6-sulfonic acid.

Molecular Properties

Compound Name3-[[(3Z,5E)-6-cyano-3,5-dimethyl-7-methylidenenona-3,5-dien-4-yl]diazenyl]buta-1,3-diene-2-sulfonic acid;2-[4-[[5-cyano-2-(2-ethenylsulfinylethylamino)-4-methyl-6-(2-sulfinooxyethylamino)-3-pyridinyl]diazenyl]-3-sulfophenyl]-8-sulfinobenzo[e]benzotriazole-6-sulfonic acid
PubChem CID143390788
Molecular FormulaC46H50N12O15S6
Molecular Weight1203.38 g/mol
Exact Mass1202.18
IUPAC Name3-[[(3Z,5E)-6-cyano-3,5-dimethyl-7-methylidenenona-3,5-dien-4-yl]diazenyl]buta-1,3-diene-2-sulfonic acid;2-[4-[[5-cyano-2-(2-ethenylsulfinylethylamino)-4-methyl-6-(2-sulfinooxyethylamino)-3-pyridinyl]diazenyl]-3-sulfophenyl]-8-sulfinobenzo[e]benzotriazole-6-sulfonic acid
SMILESC=C(/N=N/C(=C(/C)CC)/C(C)=C(/C#N)C(=C)CC)C(=C)S(=O)(=O)O.C=CS(=O)CCNc1nc(NCCOS(=O)O)c(C#N)c(C)c1/N=N/c1ccc(-n2nc3ccc4c(S(=O)(=O)O)cc(S(=O)O)cc4c3n2)cc1S(=O)(=O)O
InChIInChI=1S/C29H27N9O12S5.C17H23N3O3S/c1-3-51(39)11-9-32-29-26(16(2)21(15-30)28(33-29)31-8-10-50-53(42)43)35-34-22-6-4-17(12-25(22)55(47,48)49)38-36-23-7-5-19-20(27(23)37-38)13-18(52(40)41)14-24(19)54(44,45)46;1-8-11(3)16(10-18)13(5)17(12(4)9-2)20-19-14(6)15(7)24(21,22)23/h3-7,12-14H,1,8-11H2,2H3,(H,40,41)(H,42,43)(H2,31,32,33)(H,44,45,46)(H,47,48,49);3,6-9H2,1-2,4-5H3,(H,21,22,23)/b35-34+;16-13-,17-12-,20-19+
InChIKeyNQVUQVJPRRFDCW-FDPWZTMBSA-N
XLogP8.35
TPSA428.69 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001203.38
LogP ≤ 58.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[[(3Z,5E)-6-cyano-3,5-dimethyl-7-methylidenenona-3,5-dien-4-yl]diazenyl]buta-1,3-diene-2-sulfonic acid;2-[4-[[5-cyano-2-(2-ethenylsulfinylethylamino)-4-methyl-6-(2-sulfinooxyethylamino)-3-pyridinyl]diazenyl]-3-sulfophenyl]-8-sulfinobenzo[e]benzotriazole-6-sulfonic acid with MolForge

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Related Compounds

2-[[5-cyano-6-(2-hydroxyethylamino)-2-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-(6,8-disulfinobenzo[e]benzotriazol-2-yl)benzenesulfonic acid
CID 143390756
2-[4-[[5-cyano-4-methyl-2-(2-sulfooxyethylamino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-3-pyridinyl]diazenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 59847323
2-[[5-cyano-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfinophenyl)diazenyl]benzenesulfonic acid
CID 143390706
2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 88555127
4-[[2-(butylamino)-5-cyano-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid
CID 89226465
2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 59847249
4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89226310
2-[[5-cyano-2-(2-hydroxyethylamino)-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-4-methyl-3-pyridinyl]diazenyl]-5-[(4-hydroxysulfanylphenyl)diazenyl]benzenesulfonic acid;[(3Z)-penta-1,3-dien-2-yl]diazene
CID 143390778
1-ethenylsulfanyl-4-methylbenzene;2-(2-ethenylsulfinylethylamino)-5-[[4-[(4-ethenylsulfinylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-6-(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile
CID 143390736
2-[[5-cyano-6-(cyclohexylamino)-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]benzenesulfonic acid
CID 59847259
3-[[4-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid
CID 140626243
2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 137200952

Frequently Asked Questions

What is the IUPAC name of 3-[[(3Z,5E)-6-cyano-3,5-dimethyl-7-methylidenenona-3,5-dien-4-yl]diazenyl]buta-1,3-diene-2-sulfonic acid;2-[4-[[5-cyano-2-(2-ethenylsulfinylethylamino)-4-methyl-6-(2-sulfinooxyethylamino)-3-pyridinyl]diazenyl]-3-sulfophenyl]-8-sulfinobenzo[e]benzotriazole-6-sulfonic acid?
The IUPAC name of 3-[[(3Z,5E)-6-cyano-3,5-dimethyl-7-methylidenenona-3,5-dien-4-yl]diazenyl]buta-1,3-diene-2-sulfonic acid;2-[4-[[5-cyano-2-(2-ethenylsulfinylethylamino)-4-methyl-6-(2-sulfinooxyethylamino)-3-pyridinyl]diazenyl]-3-sulfophenyl]-8-sulfinobenzo[e]benzotriazole-6-sulfonic acid (CID 143390788) is 3-[[(3Z,5E)-6-cyano-3,5-dimethyl-7-methylidenenona-3,5-dien-4-yl]diazenyl]buta-1,3-diene-2-sulfonic acid;2-[4-[[5-cyano-2-(2-ethenylsulfinylethylamino)-4-methyl-6-(2-sulfinooxyethylamino)-3-pyridinyl]diazenyl]-3-sulfophenyl]-8-sulfinobenzo[e]benzotriazole-6-sulfonic acid.
What is the SMILES notation for 3-[[(3Z,5E)-6-cyano-3,5-dimethyl-7-methylidenenona-3,5-dien-4-yl]diazenyl]buta-1,3-diene-2-sulfonic acid;2-[4-[[5-cyano-2-(2-ethenylsulfinylethylamino)-4-methyl-6-(2-sulfinooxyethylamino)-3-pyridinyl]diazenyl]-3-sulfophenyl]-8-sulfinobenzo[e]benzotriazole-6-sulfonic acid?
The canonical SMILES for 3-[[(3Z,5E)-6-cyano-3,5-dimethyl-7-methylidenenona-3,5-dien-4-yl]diazenyl]buta-1,3-diene-2-sulfonic acid;2-[4-[[5-cyano-2-(2-ethenylsulfinylethylamino)-4-methyl-6-(2-sulfinooxyethylamino)-3-pyridinyl]diazenyl]-3-sulfophenyl]-8-sulfinobenzo[e]benzotriazole-6-sulfonic acid is C=C(/N=N/C(=C(/C)CC)/C(C)=C(/C#N)C(=C)CC)C(=C)S(=O)(=O)O.C=CS(=O)CCNc1nc(NCCOS(=O)O)c(C#N)c(C)c1/N=N/c1ccc(-n2nc3ccc4c(S(=O)(=O)O)cc(S(=O)O)cc4c3n2)cc1S(=O)(=O)O.
What is the InChIKey of 3-[[(3Z,5E)-6-cyano-3,5-dimethyl-7-methylidenenona-3,5-dien-4-yl]diazenyl]buta-1,3-diene-2-sulfonic acid;2-[4-[[5-cyano-2-(2-ethenylsulfinylethylamino)-4-methyl-6-(2-sulfinooxyethylamino)-3-pyridinyl]diazenyl]-3-sulfophenyl]-8-sulfinobenzo[e]benzotriazole-6-sulfonic acid?
The InChIKey is NQVUQVJPRRFDCW-FDPWZTMBSA-N. The full InChI is InChI=1S/C29H27N9O12S5.C17H23N3O3S/c1-3-51(39)11-9-32-29-26(16(2)21(15-30)28(33-29)31-8-10-50-53(42)43)35-34-22-6-4-17(12-25(22)55(47,48)49)38-36-23-7-5-19-20(27(23)37-38)13-18(52(40)41)14-24(19)54(44,45)46;1-8-11(3)16(10-18)13(5)17(12(4)9-2)20-19-14(6)15(7)24(21,22)23/h3-7,12-14H,1,8-11H2,2H3,(H,40,41)(H,42,43)(H2,31,32,33)(H,44,45,46)(H,47,48,49);3,6-9H2,1-2,4-5H3,(H,21,22,23)/b35-34+;16-13-,17-12-,20-19+.
What are the key properties of 3-[[(3Z,5E)-6-cyano-3,5-dimethyl-7-methylidenenona-3,5-dien-4-yl]diazenyl]buta-1,3-diene-2-sulfonic acid;2-[4-[[5-cyano-2-(2-ethenylsulfinylethylamino)-4-methyl-6-(2-sulfinooxyethylamino)-3-pyridinyl]diazenyl]-3-sulfophenyl]-8-sulfinobenzo[e]benzotriazole-6-sulfonic acid?
3-[[(3Z,5E)-6-cyano-3,5-dimethyl-7-methylidenenona-3,5-dien-4-yl]diazenyl]buta-1,3-diene-2-sulfonic acid;2-[4-[[5-cyano-2-(2-ethenylsulfinylethylamino)-4-methyl-6-(2-sulfinooxyethylamino)-3-pyridinyl]diazenyl]-3-sulfophenyl]-8-sulfinobenzo[e]benzotriazole-6-sulfonic acid has a molecular weight of 1203.38 g/mol, XLogP of 8.35, 24 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3Z,5E)-6-cyano-3,5-dimethyl-7-methylidenenona-3,5-dien-4-yl]diazenyl]buta-1,3-diene-2-sulfonic acid;2-[4-[[5-cyano-2-(2-ethenylsulfinylethylamino)-4-methyl-6-(2-sulfinooxyethylamino)-3-pyridinyl]diazenyl]-3-sulfophenyl]-8-sulfinobenzo[e]benzotriazole-6-sulfonic acid is sourced from PubChem (CID 143390788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).