2-[[4-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid

C40H33N9O19S5 — CID 136592308

IUPAC2-[[4-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCN(CCS(=O)(=O)O)c1nc(Nc2cccc(C(=O)Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(O)c34)c2)nc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C40H33N9O19S5/c1-49(14-15-69(54,55)56)40-45-38(44-39(46-40)43-27-10-3-2-8-26(27)37(52)53)41-22-7-4-6-20(16-22)36(51)42-29-19-23(70(57,58)59)17-21-18-31(72(63,64)65)33(34(50)32(21)29)48-47-28-13-12-24-25(35(28)73(66,67)68)9-5-11-30(24)71(60,61)62/h2-13,16-19,50H,14-15H2,1H3,(H,42,51)(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,44,45,46)/b48-47+
InChIKeyROLLJUJIRMEELM-QJGAVIKSSA-N
MW1104.08 g/mol
LogP5.05
Rot. Bonds17

About 2-[[4-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid

2-[[4-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 136592308) has the molecular formula C40H33N9O19S5 and a molecular weight of 1104.08 g/mol. Its IUPAC name is 2-[[4-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID136592308
Molecular FormulaC40H33N9O19S5
Molecular Weight1104.08 g/mol
Exact Mass1103.05
IUPAC Name2-[[4-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCN(CCS(=O)(=O)O)c1nc(Nc2cccc(C(=O)Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(O)c34)c2)nc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C40H33N9O19S5/c1-49(14-15-69(54,55)56)40-45-38(44-39(46-40)43-27-10-3-2-8-26(27)37(52)53)41-22-7-4-6-20(16-22)36(51)42-29-19-23(70(57,58)59)17-21-18-31(72(63,64)65)33(34(50)32(21)29)48-47-28-13-12-24-25(35(28)73(66,67)68)9-5-11-30(24)71(60,61)62/h2-13,16-19,50H,14-15H2,1H3,(H,42,51)(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,44,45,46)/b48-47+
InChIKeyROLLJUJIRMEELM-QJGAVIKSSA-N
XLogP5.05
TPSA449.17 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001104.08
LogP ≤ 55.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

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-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid with MolForge

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Related Compounds

2-[[4-[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 89346808
2-[[4-[3-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 58915515
4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid
CID 165367348
5-[[4-[[7-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[[5-[[4-chloro-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 163786668
CID 170847004
CID 170847004
5-[[4-chloro-6-[[3-oxo-3-[3-(2-sulfooxyethylsulfonyl)anilino]propyl]amino]-1,3,5-triazin-2-yl]amino]-3-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136759356
CID 137239117
CID 137239117
5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135787835
2-[[4-chloro-6-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-6-[(5-ethenylsulfonyl-2-methoxyphenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 165365942
3-[(5-amino-2-sulfophenyl)diazenyl]-5-benzamido-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135753287
5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136804152
tetrasodium;3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-5-[[4-(3-ethenylsulfonylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonate
CID 165360003

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 2-[[4-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid (CID 136592308) is 2-[[4-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid is CN(CCS(=O)(=O)O)c1nc(Nc2cccc(C(=O)Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(O)c34)c2)nc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[4-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is ROLLJUJIRMEELM-QJGAVIKSSA-N. The full InChI is InChI=1S/C40H33N9O19S5/c1-49(14-15-69(54,55)56)40-45-38(44-39(46-40)43-27-10-3-2-8-26(27)37(52)53)41-22-7-4-6-20(16-22)36(51)42-29-19-23(70(57,58)59)17-21-18-31(72(63,64)65)33(34(50)32(21)29)48-47-28-13-12-24-25(35(28)73(66,67)68)9-5-11-30(24)71(60,61)62/h2-13,16-19,50H,14-15H2,1H3,(H,42,51)(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,44,45,46)/b48-47+.
What are the key properties of 2-[[4-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid?
2-[[4-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 1104.08 g/mol, XLogP of 5.05, 17 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 136592308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).