4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid

C43H31N9O25S7 — CID 136503003

IUPAC4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid
SMILESCOc1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4cc(S(=O)(=O)O)c5cc(S(=O)(=O)O)c(/N=N/c6ccc7c(O)c(/N=N/c8ccccc8S(=O)(=O)O)c(S(=O)(=O)O)cc7c6)c(O)c5c4N)ccc3c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C43H31N9O25S7/c1-77-20-7-10-26(31(14-20)80(62,63)64)47-52-38-33(82(68,69)70)15-23-22(41(38)54)9-11-27(43(23)84(74,75)76)48-49-28-17-30(79(59,60)61)24-16-34(83(71,72)73)39(42(55)35(24)36(28)44)50-45-19-6-8-21-18(12-19)13-32(81(65,66)67)37(40(21)53)51-46-25-4-2-3-5-29(25)78(56,57)58/h2-17,53-55H,44H2,1H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b49-48+,50-45+,51-46+,52-47+
InChIKeyRMPPPTFWKSAQCR-IHCZACHYSA-N
MW1298.23 g/mol
LogP8.24
Rot. Bonds16

About 4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid

4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid (PubChem CID 136503003) has the molecular formula C43H31N9O25S7 and a molecular weight of 1298.23 g/mol. Its IUPAC name is 4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid
PubChem CID136503003
Molecular FormulaC43H31N9O25S7
Molecular Weight1298.23 g/mol
Exact Mass1296.95
IUPAC Name4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid
SMILESCOc1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4cc(S(=O)(=O)O)c5cc(S(=O)(=O)O)c(/N=N/c6ccc7c(O)c(/N=N/c8ccccc8S(=O)(=O)O)c(S(=O)(=O)O)cc7c6)c(O)c5c4N)ccc3c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C43H31N9O25S7/c1-77-20-7-10-26(31(14-20)80(62,63)64)47-52-38-33(82(68,69)70)15-23-22(41(38)54)9-11-27(43(23)84(74,75)76)48-49-28-17-30(79(59,60)61)24-16-34(83(71,72)73)39(42(55)35(24)36(28)44)50-45-19-6-8-21-18(12-19)13-32(81(65,66)67)37(40(21)53)51-46-25-4-2-3-5-29(25)78(56,57)58/h2-17,53-55H,44H2,1H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b49-48+,50-45+,51-46+,52-47+
InChIKeyRMPPPTFWKSAQCR-IHCZACHYSA-N
XLogP8.24
TPSA575.41 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001298.23
LogP ≤ 58.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136621098
2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid
CID 137130409
2-[[1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 135982484
5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136621109
2-[[1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 135979748
5-[[6-[[7-[[7-[(4-acetamido-2-sulfophenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-8-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-hydroxybenzoic acid
CID 136621130
4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136503002
4-amino-5-hydroxy-6-(naphthalen-1-yldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 136688709
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid
CID 136597510
5-[[6-[[8-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 58982725
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136932796
5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137095404

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid?
The IUPAC name of 4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid (CID 136503003) is 4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid.
What is the SMILES notation for 4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid?
The canonical SMILES for 4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid is COc1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4cc(S(=O)(=O)O)c5cc(S(=O)(=O)O)c(/N=N/c6ccc7c(O)c(/N=N/c8ccccc8S(=O)(=O)O)c(S(=O)(=O)O)cc7c6)c(O)c5c4N)ccc3c2O)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid?
The InChIKey is RMPPPTFWKSAQCR-IHCZACHYSA-N. The full InChI is InChI=1S/C43H31N9O25S7/c1-77-20-7-10-26(31(14-20)80(62,63)64)47-52-38-33(82(68,69)70)15-23-22(41(38)54)9-11-27(43(23)84(74,75)76)48-49-28-17-30(79(59,60)61)24-16-34(83(71,72)73)39(42(55)35(24)36(28)44)50-45-19-6-8-21-18(12-19)13-32(81(65,66)67)37(40(21)53)51-46-25-4-2-3-5-29(25)78(56,57)58/h2-17,53-55H,44H2,1H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/b49-48+,50-45+,51-46+,52-47+.
What are the key properties of 4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid?
4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid has a molecular weight of 1298.23 g/mol, XLogP of 8.24, 16 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 136503003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).