2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid

C37H25N9O23S6 — CID 136652651

IUPAC2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid
SMILESO=C(O)c1cc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)ccc1Nc1nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)cc2C(=O)O)[nH]c(=O)n1
InChIInChI=1S/C37H25N9O23S6/c47-33(48)25-5-15(43-45-17-7-21-23(29(9-17)72(58,59)60)11-19(70(52,53)54)13-31(21)74(64,65)66)1-3-27(25)38-35-40-36(42-37(51)41-35)39-28-4-2-16(6-26(28)34(49)50)44-46-18-8-22-24(30(10-18)73(61,62)63)12-20(71(55,56)57)14-32(22)75(67,68)69/h1-14H,(H,47,48)(H,49,50)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H3,38,39,40,41,42,51)/b45-43+,46-44+
InChIKeyCASLCNKCCMXGFZ-MWOVFPFUSA-N
MW1156.05 g/mol
LogP4.67
Rot. Bonds16

About 2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid

2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid (PubChem CID 136652651) has the molecular formula C37H25N9O23S6 and a molecular weight of 1156.05 g/mol. Its IUPAC name is 2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid
PubChem CID136652651
Molecular FormulaC37H25N9O23S6
Molecular Weight1156.05 g/mol
Exact Mass1154.94
IUPAC Name2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid
SMILESO=C(O)c1cc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)ccc1Nc1nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)cc2C(=O)O)[nH]c(=O)n1
InChIInChI=1S/C37H25N9O23S6/c47-33(48)25-5-15(43-45-17-7-21-23(29(9-17)72(58,59)60)11-19(70(52,53)54)13-31(21)74(64,65)66)1-3-27(25)38-35-40-36(42-37(51)41-35)39-28-4-2-16(6-26(28)34(49)50)44-46-18-8-22-24(30(10-18)73(61,62)63)12-20(71(55,56)57)14-32(22)75(67,68)69/h1-14H,(H,47,48)(H,49,50)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H3,38,39,40,41,42,51)/b45-43+,46-44+
InChIKeyCASLCNKCCMXGFZ-MWOVFPFUSA-N
XLogP4.67
TPSA532.96 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.05
LogP ≤ 54.67
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid with MolForge

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Related Compounds

2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 59547412
2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(6-methylsulfonyl-4,8-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 59547409
7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 136656444
3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 136609258
3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 136647650
2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid
CID 136591939
5-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
CID 89211151
4,6-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-1H-1,3,5-triazin-2-one
CID 136648455
7-[[4-[[4-[[4-chloro-6-[3-(methylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
CID 89179363
7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
CID 102240210
6-[[3-carboxy-4-[[4-(phenylcarbamoyl)benzoyl]amino]phenyl]diazenyl]-4,8-disulfonaphthalene-2-sulfinate
CID 89289285
tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
CID 157284696

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid?
The IUPAC name of 2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid (CID 136652651) is 2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid is O=C(O)c1cc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)ccc1Nc1nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)cc2C(=O)O)[nH]c(=O)n1.
What is the InChIKey of 2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid?
The InChIKey is CASLCNKCCMXGFZ-MWOVFPFUSA-N. The full InChI is InChI=1S/C37H25N9O23S6/c47-33(48)25-5-15(43-45-17-7-21-23(29(9-17)72(58,59)60)11-19(70(52,53)54)13-31(21)74(64,65)66)1-3-27(25)38-35-40-36(42-37(51)41-35)39-28-4-2-16(6-26(28)34(49)50)44-46-18-8-22-24(30(10-18)73(61,62)63)12-20(71(55,56)57)14-32(22)75(67,68)69/h1-14H,(H,47,48)(H,49,50)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H3,38,39,40,41,42,51)/b45-43+,46-44+.
What are the key properties of 2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid?
2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid has a molecular weight of 1156.05 g/mol, XLogP of 4.67, 16 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid is sourced from PubChem (CID 136652651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).