3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-chloroinden-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

C54H63ClN6O7S — CID 168817720

About 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-chloroinden-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-chloroinden-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 168817720) has the molecular formula C54H63ClN6O7S and a molecular weight of 975.65 g/mol. Its IUPAC name is 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-chloroinden-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-chloroinden-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 168817720
• Molecular Formula: C54H63ClN6O7S
• Molecular Weight: 975.65 g/mol
• Exact Mass: 974.42
• IUPAC Name: 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-chloroinden-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)NCCOCCOCCOCCN=[N+]=[N-])c4ccccc4C3(C)C)c3ccccc32)=[N+](CCCS(=O)(=O)[O-])c2ccc3ccccc3c21
• InChI: InChI=1S/C54H63ClN6O7S/c1-53(2)45-19-11-12-20-46(45)60(30-13-5-6-21-50(62)57-28-32-66-34-36-68-37-35-67-33-29-58-59-56)48(53)26-23-43-41-17-9-10-18-42(41)44(52(43)55)24-27-49-54(3,4)51-40-16-8-7-15-39(40)22-25-47(51)61(49)31-14-38-69(63,64)65/h7-12,15-20,22-27H,5-6,13-14,21,28-38H2,1-4H3,(H-,57,62,63,64,65)
• InChIKey: LIKVVISYEYMYQV-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 169.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.65
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-chloroinden-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-chloroinden-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (CID 168817720) is 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-chloroinden-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-chloroinden-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-chloroinden-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)NCCOCCOCCOCCN=[N+]=[N-])c4ccccc4C3(C)C)c3ccccc32)=[N+](CCCS(=O)(=O)[O-])c2ccc3ccccc3c21.

What is the InChIKey of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-chloroinden-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is LIKVVISYEYMYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H63ClN6O7S/c1-53(2)45-19-11-12-20-46(45)60(30-13-5-6-21-50(62)57-28-32-66-34-36-68-37-35-67-33-29-58-59-56)48(53)26-23-43-41-17-9-10-18-42(41)44(52(43)55)24-27-49-54(3,4)51-40-16-8-7-15-39(40)22-25-47(51)61(49)31-14-38-69(63,64)65/h7-12,15-20,22-27H,5-6,13-14,21,28-38H2,1-4H3,(H-,57,62,63,64,65).

What are the key properties of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-chloroinden-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?

3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-chloroinden-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 975.65 g/mol, XLogP of 10.47, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-chloroinden-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 168817720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).