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

C45H32N10O25S6 — CID 136621130

IUPAC5-[[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
SMILESCC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(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/c8ccc(O)c(C(=O)O)c8)c(S(=O)(=O)O)cc7c6)c(O)c5c4N)cc3c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C45H32N10O25S6/c1-17(56)47-20-3-6-27(33(13-20)83(69,70)71)50-55-40-35(85(75,76)77)11-19-9-32(82(66,67)68)28(14-24(19)43(40)59)51-52-29-16-31(81(63,64)65)26-15-36(86(78,79)80)41(44(60)37(26)38(29)46)54-48-21-2-5-23-18(8-21)10-34(84(72,73)74)39(42(23)58)53-49-22-4-7-30(57)25(12-22)45(61)62/h2-16,57-60H,46H2,1H3,(H,47,56)(H,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/b52-51+,53-49+,54-48+,55-50+
InChIKeyCSMRFPXZZJRVLC-DBQDUNKISA-N
MW1305.20 g/mol
LogP8.35
Rot. Bonds16

About 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

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 (PubChem CID 136621130) has the molecular formula C45H32N10O25S6 and a molecular weight of 1305.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID136621130
Molecular FormulaC45H32N10O25S6
Molecular Weight1305.20 g/mol
Exact Mass1303.99
IUPAC Name5-[[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
SMILESCC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(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/c8ccc(O)c(C(=O)O)c8)c(S(=O)(=O)O)cc7c6)c(O)c5c4N)cc3c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C45H32N10O25S6/c1-17(56)47-20-3-6-27(33(13-20)83(69,70)71)50-55-40-35(85(75,76)77)11-19-9-32(82(66,67)68)28(14-24(19)43(40)59)51-52-29-16-31(81(63,64)65)26-15-36(86(78,79)80)41(44(60)37(26)38(29)46)54-48-21-2-5-23-18(8-21)10-34(84(72,73)74)39(42(23)58)53-49-22-4-7-30(57)25(12-22)45(61)62/h2-16,57-60H,46H2,1H3,(H,47,56)(H,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/b52-51+,53-49+,54-48+,55-50+
InChIKeyCSMRFPXZZJRVLC-DBQDUNKISA-N
XLogP8.35
TPSA598.44 Ų
H-Bond Donors13
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001305.20
LogP ≤ 58.35
H-Bond Donors ≤ 513
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'}

Analyze 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 with MolForge

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Related Compounds

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
5-[[4-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137492459
5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917449
5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 165363030
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
trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137255453
2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid
CID 136714766
5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135565243
2-[[8-amino-7-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid
CID 135855035
2-[[7-[[1-amino-8-hydroxy-4-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
CID 135997780
5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136814778
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(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/c8ccc(O)c(C(=O)O)c8)c(S(=O)(=O)O)cc7c6)c(O)c5c4N)cc3c2O)c(S(=O)(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is CSMRFPXZZJRVLC-DBQDUNKISA-N. The full InChI is InChI=1S/C45H32N10O25S6/c1-17(56)47-20-3-6-27(33(13-20)83(69,70)71)50-55-40-35(85(75,76)77)11-19-9-32(82(66,67)68)28(14-24(19)43(40)59)51-52-29-16-31(81(63,64)65)26-15-36(86(78,79)80)41(44(60)37(26)38(29)46)54-48-21-2-5-23-18(8-21)10-34(84(72,73)74)39(42(23)58)53-49-22-4-7-30(57)25(12-22)45(61)62/h2-16,57-60H,46H2,1H3,(H,47,56)(H,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/b52-51+,53-49+,54-48+,55-50+.
What are the key properties of 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?
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 has a molecular weight of 1305.20 g/mol, XLogP of 8.35, 16 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136621130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).