3-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-4-methoxy-2-[(5-methyl-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid;sulfur trioxide

C45H54N14O11S4 — CID 159184894

About 3-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-4-methoxy-2-[(5-methyl-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid;sulfur trioxide

3-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-4-methoxy-2-[(5-methyl-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid;sulfur trioxide (PubChem CID 159184894) has the molecular formula C45H54N14O11S4 and a molecular weight of 1095.28 g/mol. Its IUPAC name is 3-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-4-methoxy-2-[(5-methyl-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 3-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-4-methoxy-2-[(5-methyl-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid;sulfur trioxide
• PubChem CID: 159184894
• Molecular Formula: C45H54N14O11S4
• Molecular Weight: 1095.28 g/mol
• Exact Mass: 1094.30
• IUPAC Name: 3-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-4-methoxy-2-[(5-methyl-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid;sulfur trioxide
• SMILES: CCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3snc4ccc(OC)c(S(=O)(=O)O)c34)nc(N(CCO)CCO)n2)c(/N=N\c2snc3ccc(C)cc23)cc1OC.O=S(=O)=O
• InChI: InChI=1S/C45H54N14O8S3.O3S/c1-9-57(10-2)34-22-30(32(24-37(34)66-7)51-53-41-27-21-26(5)13-14-28(27)55-68-41)46-43-48-44(50-45(49-43)59(17-19-60)18-20-61)47-31-23-35(58(11-3)12-4)38(67-8)25-33(31)52-54-42-39-29(56-69-42)15-16-36(65-6)40(39)70(62,63)64;1-4(2)3/h13-16,21-25,60-61H,9-12,17-20H2,1-8H3,(H,62,63,64)(H2,46,47,48,49,50);/b53-51-,54-52+
• InChIKey: KNJAIQVNTFMAOB-JHHDYWOKSA-N
• XLogP: 8.47
• TPSA: 321.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.28
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-4-methoxy-2-[(5-methyl-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid;sulfur trioxide?

The IUPAC name of 3-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-4-methoxy-2-[(5-methyl-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid;sulfur trioxide (CID 159184894) is 3-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-4-methoxy-2-[(5-methyl-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid;sulfur trioxide.

What is the SMILES notation for 3-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-4-methoxy-2-[(5-methyl-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid;sulfur trioxide?

The canonical SMILES for 3-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-4-methoxy-2-[(5-methyl-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid;sulfur trioxide is CCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3snc4ccc(OC)c(S(=O)(=O)O)c34)nc(N(CCO)CCO)n2)c(/N=N\c2snc3ccc(C)cc23)cc1OC.O=S(=O)=O.

What is the InChIKey of 3-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-4-methoxy-2-[(5-methyl-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid;sulfur trioxide?

The InChIKey is KNJAIQVNTFMAOB-JHHDYWOKSA-N. The full InChI is InChI=1S/C45H54N14O8S3.O3S/c1-9-57(10-2)34-22-30(32(24-37(34)66-7)51-53-41-27-21-26(5)13-14-28(27)55-68-41)46-43-48-44(50-45(49-43)59(17-19-60)18-20-61)47-31-23-35(58(11-3)12-4)38(67-8)25-33(31)52-54-42-39-29(56-69-42)15-16-36(65-6)40(39)70(62,63)64;1-4(2)3/h13-16,21-25,60-61H,9-12,17-20H2,1-8H3,(H,62,63,64)(H2,46,47,48,49,50);/b53-51-,54-52+;.

What are the key properties of 3-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-4-methoxy-2-[(5-methyl-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid;sulfur trioxide?

3-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-4-methoxy-2-[(5-methyl-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid;sulfur trioxide has a molecular weight of 1095.28 g/mol, XLogP of 8.47, 23 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-4-methoxy-2-[(5-methyl-2,1-benzothiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-5-methoxy-2,1-benzothiazole-4-sulfonic acid;sulfur trioxide is sourced from PubChem (CID 159184894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).