3-[[2-[[5-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-13-ethyl-11-oxa-8-thia-2,4,6,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-17-yl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid

C61H66N17O11S5+ — CID 123336076

About 3-[[2-[[5-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-13-ethyl-11-oxa-8-thia-2,4,6,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-17-yl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid

3-[[2-[[5-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-13-ethyl-11-oxa-8-thia-2,4,6,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-17-yl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid (PubChem CID 123336076) has the molecular formula C61H66N17O11S5+ and a molecular weight of 1373.64 g/mol. Its IUPAC name is 3-[[2-[[5-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-13-ethyl-11-oxa-8-thia-2,4,6,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-17-yl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-[[5-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-13-ethyl-11-oxa-8-thia-2,4,6,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-17-yl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid
• PubChem CID: 123336076
• Molecular Formula: C61H66N17O11S5+
• Molecular Weight: 1373.64 g/mol
• Exact Mass: 1372.37
• IUPAC Name: 3-[[2-[[5-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-13-ethyl-11-oxa-8-thia-2,4,6,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-17-yl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid
• SMILES: CCN(CC)c1ccc(/N=N\c2nc(N3CCCCC3)c(C=C(C(C)=O)C(=O)Nc3cccc(S(=O)(=O)O)c3)s2)c(Nc2nc3nc(n2)SCCOCN(CC)c2ccc(/N=N/c4nc5c(s4)C=C(C(=O)Nc4cccc(S(=O)(=O)O)c4)C(=O)[N+]54CCCCC4)c(c2)N3)c1
• InChI: InChI=1S/C61H65N17O11S5/c1-5-75(6-2)40-20-22-46(71-73-60-66-52(77-24-10-8-11-25-77)50(91-60)34-44(37(4)79)54(80)62-38-16-14-18-42(30-38)93(83,84)85)48(32-40)64-57-68-58-65-49-33-41(76(7-3)36-89-28-29-90-59(69-57)70-58)21-23-47(49)72-74-61-67-53-51(92-61)35-45(56(82)78(53)26-12-9-13-27-78)55(81)63-39-17-15-19-43(31-39)94(86,87)88/h14-23,30-35H,5-13,24-29,36H2,1-4H3,(H5-,62,63,64,65,66,67,68,69,70,73,74,79,80,81,82,83,84,85,86,87,88)/p+1
• InChIKey: CBEMCDSSYYSAFC-UHFFFAOYSA-O
• XLogP: 12.00
• TPSA: 357.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1373.64
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

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 3-[[2-[[5-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-13-ethyl-11-oxa-8-thia-2,4,6,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-17-yl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid?

The IUPAC name of 3-[[2-[[5-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-13-ethyl-11-oxa-8-thia-2,4,6,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-17-yl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid (CID 123336076) is 3-[[2-[[5-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-13-ethyl-11-oxa-8-thia-2,4,6,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-17-yl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid.

What is the SMILES notation for 3-[[2-[[5-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-13-ethyl-11-oxa-8-thia-2,4,6,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-17-yl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid?

The canonical SMILES for 3-[[2-[[5-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-13-ethyl-11-oxa-8-thia-2,4,6,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-17-yl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid is CCN(CC)c1ccc(/N=N\c2nc(N3CCCCC3)c(C=C(C(C)=O)C(=O)Nc3cccc(S(=O)(=O)O)c3)s2)c(Nc2nc3nc(n2)SCCOCN(CC)c2ccc(/N=N/c4nc5c(s4)C=C(C(=O)Nc4cccc(S(=O)(=O)O)c4)C(=O)[N+]54CCCCC4)c(c2)N3)c1.

What is the InChIKey of 3-[[2-[[5-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-13-ethyl-11-oxa-8-thia-2,4,6,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-17-yl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid?

The InChIKey is CBEMCDSSYYSAFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H65N17O11S5/c1-5-75(6-2)40-20-22-46(71-73-60-66-52(77-24-10-8-11-25-77)50(91-60)34-44(37(4)79)54(80)62-38-16-14-18-42(30-38)93(83,84)85)48(32-40)64-57-68-58-65-49-33-41(76(7-3)36-89-28-29-90-59(69-57)70-58)21-23-47(49)72-74-61-67-53-51(92-61)35-45(56(82)78(53)26-12-9-13-27-78)55(81)63-39-17-15-19-43(31-39)94(86,87)88/h14-23,30-35H,5-13,24-29,36H2,1-4H3,(H5-,62,63,64,65,66,67,68,69,70,73,74,79,80,81,82,83,84,85,86,87,88)/p+1.

What are the key properties of 3-[[2-[[5-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-13-ethyl-11-oxa-8-thia-2,4,6,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-17-yl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid?

3-[[2-[[5-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-13-ethyl-11-oxa-8-thia-2,4,6,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-17-yl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid has a molecular weight of 1373.64 g/mol, XLogP of 12.00, 19 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[5-[5-(diethylamino)-2-[[5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-13-ethyl-11-oxa-8-thia-2,4,6,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-17-yl]diazenyl]-5-oxospiro[[1,3]thiazolo[4,5-b]pyridin-4-ium-4,1'-azinan-1-ium]-6-carbonyl]amino]benzenesulfonic acid is sourced from PubChem (CID 123336076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).