(2E)-3-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid

C53H50N3O13S4+ — CID 169494348

About (2E)-3-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid

(2E)-3-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid (PubChem CID 169494348) has the molecular formula C53H50N3O13S4+ and a molecular weight of 1065.26 g/mol. Its IUPAC name is (2E)-3-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: (2E)-3-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid
• PubChem CID: 169494348
• Molecular Formula: C53H50N3O13S4+
• Molecular Weight: 1065.26 g/mol
• Exact Mass: 1064.22
• IUPAC Name: (2E)-3-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid
• SMILES: C[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C53H49N3O13S4/c1-52(2)47(54(5)43-25-23-38-40(50(43)52)28-36(70(58,59)60)30-45(38)72(64,65)66)18-13-19-48-53(3,4)51-41-29-37(71(61,62)63)31-46(73(67,68)69)39(41)24-26-44(51)55(48)27-12-6-7-20-49(57)56-32-35-16-9-8-14-33(35)21-22-34-15-10-11-17-42(34)56/h8-11,13-19,23-26,28-31H,6-7,12,20,27,32H2,1-5H3,(H3-,58,59,60,61,62,63,64,65,66,67,68,69)/p+1
• InChIKey: KXAHMKYRHXDEPS-UHFFFAOYSA-O
• XLogP: 8.73
• TPSA: 244.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.26
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid?

The IUPAC name of (2E)-3-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid (CID 169494348) is (2E)-3-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for (2E)-3-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for (2E)-3-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid is C[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of (2E)-3-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid?

The InChIKey is KXAHMKYRHXDEPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H49N3O13S4/c1-52(2)47(54(5)43-25-23-38-40(50(43)52)28-36(70(58,59)60)30-45(38)72(64,65)66)18-13-19-48-53(3,4)51-41-29-37(71(61,62)63)31-46(73(67,68)69)39(41)24-26-44(51)55(48)27-12-6-7-20-49(57)56-32-35-16-9-8-14-33(35)21-22-34-15-10-11-17-42(34)56/h8-11,13-19,23-26,28-31H,6-7,12,20,27,32H2,1-5H3,(H3-,58,59,60,61,62,63,64,65,66,67,68,69)/p+1.

What are the key properties of (2E)-3-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid?

(2E)-3-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid has a molecular weight of 1065.26 g/mol, XLogP of 8.73, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]-1,1-dimethyl-2-[(E)-3-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 169494348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).