2-[[2'-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5'-oxospiro[1,4-oxazinan-4-ium-4,4'-[1,3]thiazolo[4,5-b]pyridin-4-ium]-6'-carbonyl]amino]benzenesulfonic acid

C60H66N17O15S6+ — CID 123678648

About 2-[[2'-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5'-oxospiro[1,4-oxazinan-4-ium-4,4'-[1,3]thiazolo[4,5-b]pyridin-4-ium]-6'-carbonyl]amino]benzenesulfonic acid

2-[[2'-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5'-oxospiro[1,4-oxazinan-4-ium-4,4'-[1,3]thiazolo[4,5-b]pyridin-4-ium]-6'-carbonyl]amino]benzenesulfonic acid (PubChem CID 123678648) has the molecular formula C60H66N17O15S6+ and a molecular weight of 1457.69 g/mol. Its IUPAC name is 2-[[2'-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5'-oxospiro[1,4-oxazinan-4-ium-4,4'-[1,3]thiazolo[4,5-b]pyridin-4-ium]-6'-carbonyl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2'-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5'-oxospiro[1,4-oxazinan-4-ium-4,4'-[1,3]thiazolo[4,5-b]pyridin-4-ium]-6'-carbonyl]amino]benzenesulfonic acid
• PubChem CID: 123678648
• Molecular Formula: C60H66N17O15S6+
• Molecular Weight: 1457.69 g/mol
• Exact Mass: 1456.32
• IUPAC Name: 2-[[2'-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5'-oxospiro[1,4-oxazinan-4-ium-4,4'-[1,3]thiazolo[4,5-b]pyridin-4-ium]-6'-carbonyl]amino]benzenesulfonic acid
• SMILES: CCN(CC)c1ccc(/N=N\c2nc(N3CCOCC3)c(C=C(C(C)=O)C(=O)Nc3ccccc3S(=O)(=O)O)s2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3nc4c(s3)C=C(C(=O)Nc3ccccc3S(=O)(=O)O)C(=O)[N+]43CCOCC3)nc(SCCS(=O)(=O)O)n2)c1
• InChI: InChI=1S/C60H65N17O15S6/c1-6-74(7-2)37-18-20-41(70-72-59-65-51(76-22-26-91-27-23-76)47(94-59)34-39(36(5)78)53(79)61-43-14-10-12-16-49(43)97(85,86)87)45(32-37)63-56-67-57(69-58(68-56)93-30-31-96(82,83)84)64-46-33-38(75(8-3)9-4)19-21-42(46)71-73-60-66-52-48(95-60)35-40(55(81)77(52)24-28-92-29-25-77)54(80)62-44-15-11-13-17-50(44)98(88,89)90/h10-21,32-35H,6-9,22-31H2,1-5H3,(H6-,61,62,63,64,65,66,67,68,69,72,73,78,79,80,81,82,83,84,85,86,87,88,89,90)/p+1
• InChIKey: SCBQGNGLLUHPSU-UHFFFAOYSA-O
• XLogP: 9.62
• TPSA: 421.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1457.69
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2'-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5'-oxospiro[1,4-oxazinan-4-ium-4,4'-[1,3]thiazolo[4,5-b]pyridin-4-ium]-6'-carbonyl]amino]benzenesulfonic acid?

The IUPAC name of 2-[[2'-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5'-oxospiro[1,4-oxazinan-4-ium-4,4'-[1,3]thiazolo[4,5-b]pyridin-4-ium]-6'-carbonyl]amino]benzenesulfonic acid (CID 123678648) is 2-[[2'-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5'-oxospiro[1,4-oxazinan-4-ium-4,4'-[1,3]thiazolo[4,5-b]pyridin-4-ium]-6'-carbonyl]amino]benzenesulfonic acid.

What is the SMILES notation for 2-[[2'-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5'-oxospiro[1,4-oxazinan-4-ium-4,4'-[1,3]thiazolo[4,5-b]pyridin-4-ium]-6'-carbonyl]amino]benzenesulfonic acid?

The canonical SMILES for 2-[[2'-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5'-oxospiro[1,4-oxazinan-4-ium-4,4'-[1,3]thiazolo[4,5-b]pyridin-4-ium]-6'-carbonyl]amino]benzenesulfonic acid is CCN(CC)c1ccc(/N=N\c2nc(N3CCOCC3)c(C=C(C(C)=O)C(=O)Nc3ccccc3S(=O)(=O)O)s2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3nc4c(s3)C=C(C(=O)Nc3ccccc3S(=O)(=O)O)C(=O)[N+]43CCOCC3)nc(SCCS(=O)(=O)O)n2)c1.

What is the InChIKey of 2-[[2'-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5'-oxospiro[1,4-oxazinan-4-ium-4,4'-[1,3]thiazolo[4,5-b]pyridin-4-ium]-6'-carbonyl]amino]benzenesulfonic acid?

The InChIKey is SCBQGNGLLUHPSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H65N17O15S6/c1-6-74(7-2)37-18-20-41(70-72-59-65-51(76-22-26-91-27-23-76)47(94-59)34-39(36(5)78)53(79)61-43-14-10-12-16-49(43)97(85,86)87)45(32-37)63-56-67-57(69-58(68-56)93-30-31-96(82,83)84)64-46-33-38(75(8-3)9-4)19-21-42(46)71-73-60-66-52-48(95-60)35-40(55(81)77(52)24-28-92-29-25-77)54(80)62-44-15-11-13-17-50(44)98(88,89)90/h10-21,32-35H,6-9,22-31H2,1-5H3,(H6-,61,62,63,64,65,66,67,68,69,72,73,78,79,80,81,82,83,84,85,86,87,88,89,90)/p+1.

What are the key properties of 2-[[2'-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5'-oxospiro[1,4-oxazinan-4-ium-4,4'-[1,3]thiazolo[4,5-b]pyridin-4-ium]-6'-carbonyl]amino]benzenesulfonic acid?

2-[[2'-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5'-oxospiro[1,4-oxazinan-4-ium-4,4'-[1,3]thiazolo[4,5-b]pyridin-4-ium]-6'-carbonyl]amino]benzenesulfonic acid has a molecular weight of 1457.69 g/mol, XLogP of 9.62, 27 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2'-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(2-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-6-(2-sulfoethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5'-oxospiro[1,4-oxazinan-4-ium-4,4'-[1,3]thiazolo[4,5-b]pyridin-4-ium]-6'-carbonyl]amino]benzenesulfonic acid is sourced from PubChem (CID 123678648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).