3-[[2'-[[16-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-8,18-diethyl-10-oxa-13-thia-2,8,15,17-tetrazatricyclo[12.3.2.13,7]icosa-1(18),3,5,7(20),14,16-hexaen-4-yl]diazenyl]-5'-oxospiro[1,4-oxazinan-4-ium-4,4'-[1,3]thiazolo[4,5-b]pyridin-4-ium]-6'-carbonyl]amino]benzenesulfonic acid

C63H69N16O13S5+ — CID 123403743

About 3-[[2'-[[16-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-8,18-diethyl-10-oxa-13-thia-2,8,15,17-tetrazatricyclo[12.3.2.13,7]icosa-1(18),3,5,7(20),14,16-hexaen-4-yl]diazenyl]-5'-oxospiro[1,4-oxazinan-4-ium-4,4'-[1,3]thiazolo[4,5-b]pyridin-4-ium]-6'-carbonyl]amino]benzenesulfonic acid

3-[[2'-[[16-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-8,18-diethyl-10-oxa-13-thia-2,8,15,17-tetrazatricyclo[12.3.2.13,7]icosa-1(18),3,5,7(20),14,16-hexaen-4-yl]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 123403743) has the molecular formula C63H69N16O13S5+ and a molecular weight of 1418.68 g/mol. Its IUPAC name is 3-[[2'-[[16-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-8,18-diethyl-10-oxa-13-thia-2,8,15,17-tetrazatricyclo[12.3.2.13,7]icosa-1(18),3,5,7(20),14,16-hexaen-4-yl]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: 3-[[2'-[[16-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-8,18-diethyl-10-oxa-13-thia-2,8,15,17-tetrazatricyclo[12.3.2.13,7]icosa-1(18),3,5,7(20),14,16-hexaen-4-yl]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: 123403743
• Molecular Formula: C63H69N16O13S5+
• Molecular Weight: 1418.68 g/mol
• Exact Mass: 1417.38
• IUPAC Name: 3-[[2'-[[16-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-8,18-diethyl-10-oxa-13-thia-2,8,15,17-tetrazatricyclo[12.3.2.13,7]icosa-1(18),3,5,7(20),14,16-hexaen-4-yl]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: CCC1=C2N=C(Nc3cc(N(CC)CC)ccc3/N=N\c3nc(N4CCOCC4)c(C=C(C(C)=O)C(=O)Nc4cccc(S(=O)(=O)O)c4)s3)N=C(C1)SCCOCN(CC)c1ccc(/N=N/c3nc4c(s3)C=C(C(=O)Nc3cccc(S(=O)(=O)O)c3)C(=O)[N+]43CCOCC3)c(c1)N2
• InChI: InChI=1S/C63H68N16O13S5/c1-6-39-30-54-68-61(67-51-33-42(76(7-2)8-3)16-18-49(51)73-74-62-70-56(78-20-24-90-25-21-78)52(94-62)35-46(38(5)80)58(81)64-40-12-10-14-44(31-40)96(84,85)86)69-55(39)66-50-34-43(77(9-4)37-92-28-29-93-54)17-19-48(50)72-75-63-71-57-53(95-63)36-47(60(83)79(57)22-26-91-27-23-79)59(82)65-41-13-11-15-45(32-41)97(87,88)89/h10-19,31-36H,6-9,20-30,37H2,1-5H3,(H5-,64,65,66,67,69,70,71,74,75,80,81,82,83,84,85,86,87,88,89)/p+1
• InChIKey: VSHXYQMTMLVJGS-UHFFFAOYSA-O
• XLogP: 10.97
• TPSA: 362.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1418.68
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

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'-[[16-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-8,18-diethyl-10-oxa-13-thia-2,8,15,17-tetrazatricyclo[12.3.2.13,7]icosa-1(18),3,5,7(20),14,16-hexaen-4-yl]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 3-[[2'-[[16-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-8,18-diethyl-10-oxa-13-thia-2,8,15,17-tetrazatricyclo[12.3.2.13,7]icosa-1(18),3,5,7(20),14,16-hexaen-4-yl]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 123403743) is 3-[[2'-[[16-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-8,18-diethyl-10-oxa-13-thia-2,8,15,17-tetrazatricyclo[12.3.2.13,7]icosa-1(18),3,5,7(20),14,16-hexaen-4-yl]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 3-[[2'-[[16-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-8,18-diethyl-10-oxa-13-thia-2,8,15,17-tetrazatricyclo[12.3.2.13,7]icosa-1(18),3,5,7(20),14,16-hexaen-4-yl]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 3-[[2'-[[16-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-8,18-diethyl-10-oxa-13-thia-2,8,15,17-tetrazatricyclo[12.3.2.13,7]icosa-1(18),3,5,7(20),14,16-hexaen-4-yl]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 CCC1=C2N=C(Nc3cc(N(CC)CC)ccc3/N=N\c3nc(N4CCOCC4)c(C=C(C(C)=O)C(=O)Nc4cccc(S(=O)(=O)O)c4)s3)N=C(C1)SCCOCN(CC)c1ccc(/N=N/c3nc4c(s3)C=C(C(=O)Nc3cccc(S(=O)(=O)O)c3)C(=O)[N+]43CCOCC3)c(c1)N2.

What is the InChIKey of 3-[[2'-[[16-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-8,18-diethyl-10-oxa-13-thia-2,8,15,17-tetrazatricyclo[12.3.2.13,7]icosa-1(18),3,5,7(20),14,16-hexaen-4-yl]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 VSHXYQMTMLVJGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H68N16O13S5/c1-6-39-30-54-68-61(67-51-33-42(76(7-2)8-3)16-18-49(51)73-74-62-70-56(78-20-24-90-25-21-78)52(94-62)35-46(38(5)80)58(81)64-40-12-10-14-44(31-40)96(84,85)86)69-55(39)66-50-34-43(77(9-4)37-92-28-29-93-54)17-19-48(50)72-75-63-71-57-53(95-63)36-47(60(83)79(57)22-26-91-27-23-79)59(82)65-41-13-11-15-45(32-41)97(87,88)89/h10-19,31-36H,6-9,20-30,37H2,1-5H3,(H5-,64,65,66,67,69,70,71,74,75,80,81,82,83,84,85,86,87,88,89)/p+1.

What are the key properties of 3-[[2'-[[16-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-8,18-diethyl-10-oxa-13-thia-2,8,15,17-tetrazatricyclo[12.3.2.13,7]icosa-1(18),3,5,7(20),14,16-hexaen-4-yl]diazenyl]-5'-oxospiro[1,4-oxazinan-4-ium-4,4'-[1,3]thiazolo[4,5-b]pyridin-4-ium]-6'-carbonyl]amino]benzenesulfonic acid?

3-[[2'-[[16-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-8,18-diethyl-10-oxa-13-thia-2,8,15,17-tetrazatricyclo[12.3.2.13,7]icosa-1(18),3,5,7(20),14,16-hexaen-4-yl]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 1418.68 g/mol, XLogP of 10.97, 19 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2'-[[16-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(3-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-8,18-diethyl-10-oxa-13-thia-2,8,15,17-tetrazatricyclo[12.3.2.13,7]icosa-1(18),3,5,7(20),14,16-hexaen-4-yl]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 123403743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).