3-[[4-[[4-(5-carboxypentylamino)-6-[4-[(3-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid

C43H48N10O14S2 — CID 59482289

IUPAC3-[[4-[[4-(5-carboxypentylamino)-6-[4-[(3-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid
SMILESCc1cc(Nc2nc(NCCCCCC(=O)O)nc(Nc3cc(C)c(/N=N/c4cccc(C(=O)O)c4)cc3OCCCS(=O)(=O)O)n2)c(OCCCSOOO)cc1/N=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C43H48N10O14S2/c1-26-20-34(36(64-16-8-18-68-67-66-60)24-32(26)52-50-30-12-6-10-28(22-30)39(56)57)45-42-47-41(44-15-5-3-4-14-38(54)55)48-43(49-42)46-35-21-27(2)33(25-37(35)65-17-9-19-69(61,62)63)53-51-31-13-7-11-29(23-31)40(58)59/h6-7,10-13,20-25,60H,3-5,8-9,14-19H2,1-2H3,(H,54,55)(H,56,57)(H,58,59)(H,61,62,63)(H3,44,45,46,47,48,49)/b52-50+,53-51+
InChIKeyNHGARDPBBOAUHV-NMWXCNFPSA-N
MW993.05 g/mol
LogP9.75
Rot. Bonds29

About 3-[[4-[[4-(5-carboxypentylamino)-6-[4-[(3-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid

3-[[4-[[4-(5-carboxypentylamino)-6-[4-[(3-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid (PubChem CID 59482289) has the molecular formula C43H48N10O14S2 and a molecular weight of 993.05 g/mol. Its IUPAC name is 3-[[4-[[4-(5-carboxypentylamino)-6-[4-[(3-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(5-carboxypentylamino)-6-[4-[(3-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid
PubChem CID59482289
Molecular FormulaC43H48N10O14S2
Molecular Weight993.05 g/mol
Exact Mass992.28
IUPAC Name3-[[4-[[4-(5-carboxypentylamino)-6-[4-[(3-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid
SMILESCc1cc(Nc2nc(NCCCCCC(=O)O)nc(Nc3cc(C)c(/N=N/c4cccc(C(=O)O)c4)cc3OCCCS(=O)(=O)O)n2)c(OCCCSOOO)cc1/N=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C43H48N10O14S2/c1-26-20-34(36(64-16-8-18-68-67-66-60)24-32(26)52-50-30-12-6-10-28(22-30)39(56)57)45-42-47-41(44-15-5-3-4-14-38(54)55)48-43(49-42)46-35-21-27(2)33(25-37(35)65-17-9-19-69(61,62)63)53-51-31-13-7-11-29(23-31)40(58)59/h6-7,10-13,20-25,60H,3-5,8-9,14-19H2,1-2H3,(H,54,55)(H,56,57)(H,58,59)(H,61,62,63)(H3,44,45,46,47,48,49)/b52-50+,53-51+
InChIKeyNHGARDPBBOAUHV-NMWXCNFPSA-N
XLogP9.75
TPSA347.62 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500993.05
LogP ≤ 59.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-[[4-[[4-(5-carboxypentylamino)-6-[4-[(3-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(5-carboxypentylamino)-6-[4-[(3-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid?
The IUPAC name of 3-[[4-[[4-(5-carboxypentylamino)-6-[4-[(3-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid (CID 59482289) is 3-[[4-[[4-(5-carboxypentylamino)-6-[4-[(3-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[4-(5-carboxypentylamino)-6-[4-[(3-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 3-[[4-[[4-(5-carboxypentylamino)-6-[4-[(3-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid is Cc1cc(Nc2nc(NCCCCCC(=O)O)nc(Nc3cc(C)c(/N=N/c4cccc(C(=O)O)c4)cc3OCCCS(=O)(=O)O)n2)c(OCCCSOOO)cc1/N=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[[4-(5-carboxypentylamino)-6-[4-[(3-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid?
The InChIKey is NHGARDPBBOAUHV-NMWXCNFPSA-N. The full InChI is InChI=1S/C43H48N10O14S2/c1-26-20-34(36(64-16-8-18-68-67-66-60)24-32(26)52-50-30-12-6-10-28(22-30)39(56)57)45-42-47-41(44-15-5-3-4-14-38(54)55)48-43(49-42)46-35-21-27(2)33(25-37(35)65-17-9-19-69(61,62)63)53-51-31-13-7-11-29(23-31)40(58)59/h6-7,10-13,20-25,60H,3-5,8-9,14-19H2,1-2H3,(H,54,55)(H,56,57)(H,58,59)(H,61,62,63)(H3,44,45,46,47,48,49)/b52-50+,53-51+.
What are the key properties of 3-[[4-[[4-(5-carboxypentylamino)-6-[4-[(3-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid?
3-[[4-[[4-(5-carboxypentylamino)-6-[4-[(3-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid has a molecular weight of 993.05 g/mol, XLogP of 9.75, 29 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(5-carboxypentylamino)-6-[4-[(3-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 59482289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).