2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-4-methyl-5-sulfocyclohexa-1,5-dien-1-yl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid

C39H42Cl4N10O15S4 — CID 163810929

About 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-4-methyl-5-sulfocyclohexa-1,5-dien-1-yl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid

2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-4-methyl-5-sulfocyclohexa-1,5-dien-1-yl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 163810929) has the molecular formula C39H42Cl4N10O15S4 and a molecular weight of 1160.90 g/mol. Its IUPAC name is 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-4-methyl-5-sulfocyclohexa-1,5-dien-1-yl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-4-methyl-5-sulfocyclohexa-1,5-dien-1-yl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 163810929
• Molecular Formula: C39H42Cl4N10O15S4
• Molecular Weight: 1160.90 g/mol
• Exact Mass: 1158.05
• IUPAC Name: 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-4-methyl-5-sulfocyclohexa-1,5-dien-1-yl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid
• SMILES: CC1(Cl)CC=C(/N=N/c2cc(OCCCS(=O)(=O)O)c(Nc3nc(NCC4CCCO4)nc(Nc4cc(Cl)c(/N=N/c5ccc(Cl)c(S(=O)(=O)O)c5)cc4OCCCS(=O)(=O)O)n3)cc2Cl)C=C1S(=O)(=O)O
• InChI: InChI=1S/C39H42Cl4N10O15S4/c1-39(43)9-8-23(16-35(39)72(63,64)65)51-53-29-20-33(68-12-4-14-70(57,58)59)31(18-27(29)42)46-38-48-36(44-21-24-5-2-10-66-24)47-37(49-38)45-30-17-26(41)28(19-32(30)67-11-3-13-69(54,55)56)52-50-22-6-7-25(40)34(15-22)71(60,61)62/h6-8,15-20,24H,2-5,9-14,21H2,1H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H3,44,45,46,47,48,49)/b52-50+,53-51+
• InChIKey: NNDZXKAFDQSXDW-NMWXCNFPSA-N
• XLogP: 9.03
• TPSA: 369.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1160.90
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-4-methyl-5-sulfocyclohexa-1,5-dien-1-yl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-4-methyl-5-sulfocyclohexa-1,5-dien-1-yl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid (CID 163810929) is 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-4-methyl-5-sulfocyclohexa-1,5-dien-1-yl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-4-methyl-5-sulfocyclohexa-1,5-dien-1-yl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-4-methyl-5-sulfocyclohexa-1,5-dien-1-yl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid is CC1(Cl)CC=C(/N=N/c2cc(OCCCS(=O)(=O)O)c(Nc3nc(NCC4CCCO4)nc(Nc4cc(Cl)c(/N=N/c5ccc(Cl)c(S(=O)(=O)O)c5)cc4OCCCS(=O)(=O)O)n3)cc2Cl)C=C1S(=O)(=O)O.

What is the InChIKey of 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-4-methyl-5-sulfocyclohexa-1,5-dien-1-yl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid?

The InChIKey is NNDZXKAFDQSXDW-NMWXCNFPSA-N. The full InChI is InChI=1S/C39H42Cl4N10O15S4/c1-39(43)9-8-23(16-35(39)72(63,64)65)51-53-29-20-33(68-12-4-14-70(57,58)59)31(18-27(29)42)46-38-48-36(44-21-24-5-2-10-66-24)47-37(49-38)45-30-17-26(41)28(19-32(30)67-11-3-13-69(54,55)56)52-50-22-6-7-25(40)34(15-22)71(60,61)62/h6-8,15-20,24H,2-5,9-14,21H2,1H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H3,44,45,46,47,48,49)/b52-50+,53-51+.

What are the key properties of 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-4-methyl-5-sulfocyclohexa-1,5-dien-1-yl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid?

2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-4-methyl-5-sulfocyclohexa-1,5-dien-1-yl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 1160.90 g/mol, XLogP of 9.03, 23 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-4-methyl-5-sulfocyclohexa-1,5-dien-1-yl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 163810929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).