5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid

C39H32ClN9O26S8 — CID 73164405

IUPAC5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
SMILESO=C1C(=NNc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Nc4cc(S(=O)(=O)O)cc5c4C(=O)C(=NNc4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)C(S(=O)(=O)O)=C5)n3)c21
InChIInChI=1S/C39H32ClN9O26S8/c40-37-43-38(41-27-17-25(78(56,57)58)13-19-15-29(80(62,63)64)33(35(50)31(19)27)48-46-21-1-5-23(6-2-21)76(52,53)11-9-74-82(68,69)70)45-39(44-37)42-28-18-26(79(59,60)61)14-20-16-30(81(65,66)67)34(36(51)32(20)28)49-47-22-3-7-24(8-4-22)77(54,55)12-10-75-83(71,72)73/h1-8,13-18,46-47H,9-12H2,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H2,41,42,43,44,45)
InChIKeyQKCYSIWDNUMYRT-UHFFFAOYSA-N
MW1334.71 g/mol
LogP1.48
Rot. Bonds22

About 5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid

5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid (PubChem CID 73164405) has the molecular formula C39H32ClN9O26S8 and a molecular weight of 1334.71 g/mol. Its IUPAC name is 5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
PubChem CID73164405
Molecular FormulaC39H32ClN9O26S8
Molecular Weight1334.71 g/mol
Exact Mass1332.89
IUPAC Name5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
SMILESO=C1C(=NNc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Nc4cc(S(=O)(=O)O)cc5c4C(=O)C(=NNc4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)C(S(=O)(=O)O)=C5)n3)c21
InChIInChI=1S/C39H32ClN9O26S8/c40-37-43-38(41-27-17-25(78(56,57)58)13-19-15-29(80(62,63)64)33(35(50)31(19)27)48-46-21-1-5-23(6-2-21)76(52,53)11-9-74-82(68,69)70)45-39(44-37)42-28-18-26(79(59,60)61)14-20-16-30(81(65,66)67)34(36(51)32(20)28)49-47-22-3-7-24(8-4-22)77(54,55)12-10-75-83(71,72)73/h1-8,13-18,46-47H,9-12H2,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H2,41,42,43,44,45)
InChIKeyQKCYSIWDNUMYRT-UHFFFAOYSA-N
XLogP1.48
TPSA558.61 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001334.71
LogP ≤ 51.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

(3Z)-5-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 90476255
2-[(2Z)-2-[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid
CID 23520330
(3Z)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 5384814
4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 155077928
2-[[4-chloro-6-[3-[(2E)-2-[8-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid
CID 6912075
(3Z)-5-benzamido-3-[[4-[4-[(2Z)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6336728
tetrasodium;5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 139594795
2-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 136506832
disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 90476759
(3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 25087847
trisodium;(3E)-5-[[4-chloro-6-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(4-methylphenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 11970983
5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 165360424

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?
The IUPAC name of 5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid (CID 73164405) is 5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid is O=C1C(=NNc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Nc4cc(S(=O)(=O)O)cc5c4C(=O)C(=NNc4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)C(S(=O)(=O)O)=C5)n3)c21.
What is the InChIKey of 5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?
The InChIKey is QKCYSIWDNUMYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32ClN9O26S8/c40-37-43-38(41-27-17-25(78(56,57)58)13-19-15-29(80(62,63)64)33(35(50)31(19)27)48-46-21-1-5-23(6-2-21)76(52,53)11-9-74-82(68,69)70)45-39(44-37)42-28-18-26(79(59,60)61)14-20-16-30(81(65,66)67)34(36(51)32(20)28)49-47-22-3-7-24(8-4-22)77(54,55)12-10-75-83(71,72)73/h1-8,13-18,46-47H,9-12H2,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H2,41,42,43,44,45).
What are the key properties of 5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?
5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid has a molecular weight of 1334.71 g/mol, XLogP of 1.48, 22 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 73164405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).