3-[[6-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5-methoxy-4-sulfo-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)cyclohexa-2,4-dien-1-yl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid

C43H51N13O8S5 — CID 163610367

About 3-[[6-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5-methoxy-4-sulfo-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)cyclohexa-2,4-dien-1-yl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid

3-[[6-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5-methoxy-4-sulfo-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)cyclohexa-2,4-dien-1-yl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid (PubChem CID 163610367) has the molecular formula C43H51N13O8S5 and a molecular weight of 1038.30 g/mol. Its IUPAC name is 3-[[6-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5-methoxy-4-sulfo-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)cyclohexa-2,4-dien-1-yl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[6-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5-methoxy-4-sulfo-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)cyclohexa-2,4-dien-1-yl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid
• PubChem CID: 163610367
• Molecular Formula: C43H51N13O8S5
• Molecular Weight: 1038.30 g/mol
• Exact Mass: 1037.26
• IUPAC Name: 3-[[6-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5-methoxy-4-sulfo-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)cyclohexa-2,4-dien-1-yl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid
• SMILES: CCCCSc1nc(Nc2cc(N(CC)CC)ccc2/N=N\c2snc3ccc(OC)c(S(=O)(=O)O)c23)nc(NC2C=C(N(CC)CC)C=CC2/N=N/c2snc3ccc(OC)c(S(=O)(=O)O)c23)n1
• InChI: InChI=1S/C43H51N13O8S5/c1-8-13-22-65-43-47-41(44-31-23-25(55(9-2)10-3)14-16-27(31)49-51-39-35-29(53-66-39)18-20-33(63-6)37(35)68(57,58)59)46-42(48-43)45-32-24-26(56(11-4)12-5)15-17-28(32)50-52-40-36-30(54-67-40)19-21-34(64-7)38(36)69(60,61)62/h14-21,23-24,27,31H,8-13,22H2,1-7H3,(H,57,58,59)(H,60,61,62)(H2,44,45,46,47,48)/b51-49+,52-50-
• InChIKey: HFJSIOBCDZAZIG-HXUAOECISA-N
• XLogP: 10.23
• TPSA: 271.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.30
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5-methoxy-4-sulfo-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)cyclohexa-2,4-dien-1-yl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid?

The IUPAC name of 3-[[6-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5-methoxy-4-sulfo-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)cyclohexa-2,4-dien-1-yl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid (CID 163610367) is 3-[[6-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5-methoxy-4-sulfo-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)cyclohexa-2,4-dien-1-yl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid.

What is the SMILES notation for 3-[[6-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5-methoxy-4-sulfo-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)cyclohexa-2,4-dien-1-yl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid?

The canonical SMILES for 3-[[6-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5-methoxy-4-sulfo-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)cyclohexa-2,4-dien-1-yl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid is CCCCSc1nc(Nc2cc(N(CC)CC)ccc2/N=N\c2snc3ccc(OC)c(S(=O)(=O)O)c23)nc(NC2C=C(N(CC)CC)C=CC2/N=N/c2snc3ccc(OC)c(S(=O)(=O)O)c23)n1.

What is the InChIKey of 3-[[6-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5-methoxy-4-sulfo-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)cyclohexa-2,4-dien-1-yl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid?

The InChIKey is HFJSIOBCDZAZIG-HXUAOECISA-N. The full InChI is InChI=1S/C43H51N13O8S5/c1-8-13-22-65-43-47-41(44-31-23-25(55(9-2)10-3)14-16-27(31)49-51-39-35-29(53-66-39)18-20-33(63-6)37(35)68(57,58)59)46-42(48-43)45-32-24-26(56(11-4)12-5)15-17-28(32)50-52-40-36-30(54-67-40)19-21-34(64-7)38(36)69(60,61)62/h14-21,23-24,27,31H,8-13,22H2,1-7H3,(H,57,58,59)(H,60,61,62)(H2,44,45,46,47,48)/b51-49+,52-50-.

What are the key properties of 3-[[6-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5-methoxy-4-sulfo-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)cyclohexa-2,4-dien-1-yl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid?

3-[[6-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5-methoxy-4-sulfo-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)cyclohexa-2,4-dien-1-yl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid has a molecular weight of 1038.30 g/mol, XLogP of 10.23, 22 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[4-butylsulfanyl-6-[5-(diethylamino)-2-[(5-methoxy-4-sulfo-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)cyclohexa-2,4-dien-1-yl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid is sourced from PubChem (CID 163610367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).