1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate;bis(triethylazanium)

C62H84N6O11S3 — CID 132968250

About 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate;bis(triethylazanium)

1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate;bis(triethylazanium) (PubChem CID 132968250) has the molecular formula C62H84N6O11S3 and a molecular weight of 1185.59 g/mol. Its IUPAC name is 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate;bis(triethylazanium).

Molecular Properties

• Compound Name: 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate;bis(triethylazanium)
• PubChem CID: 132968250
• Molecular Formula: C62H84N6O11S3
• Molecular Weight: 1185.59 g/mol
• Exact Mass: 1184.54
• IUPAC Name: 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate;bis(triethylazanium)
• SMILES: CC1(C)C(=CC=CC2=[N+](CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(CCCCCC(=O)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)c2ccc(S(=O)(=O)[O-])cc21.CC[NH+](CC)CC.CC[NH+](CC)CC
• InChI: InChI=1S/C50H54N4O11S3.2C6H15N/c1-49(2)40-32-38(67(60,61)62)23-25-43(40)52(45(49)18-12-19-46-50(3,4)41-33-39(68(63,64)65)24-26-44(41)53(46)30-13-31-66(57,58)59)29-11-5-6-20-47(55)51-28-27-48(56)54-34-37-16-8-7-14-35(37)21-22-36-15-9-10-17-42(36)54;2*1-4-7(5-2)6-3/h7-10,12,14-19,23-26,32-33H,5-6,11,13,20,27-31,34H2,1-4H3,(H3-,51,55,57,58,59,60,61,62,63,64,65);2*4-6H2,1-3H3
• InChIKey: HDOXKDFHZWYVPF-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 236.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.59
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate;bis(triethylazanium)?

The IUPAC name of 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate;bis(triethylazanium) (CID 132968250) is 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate;bis(triethylazanium).

What is the SMILES notation for 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate;bis(triethylazanium)?

The canonical SMILES for 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate;bis(triethylazanium) is CC1(C)C(=CC=CC2=[N+](CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(CCCCCC(=O)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)c2ccc(S(=O)(=O)[O-])cc21.CC[NH+](CC)CC.CC[NH+](CC)CC.

What is the InChIKey of 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate;bis(triethylazanium)?

The InChIKey is HDOXKDFHZWYVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N4O11S3.2C6H15N/c1-49(2)40-32-38(67(60,61)62)23-25-43(40)52(45(49)18-12-19-46-50(3,4)41-33-39(68(63,64)65)24-26-44(41)53(46)30-13-31-66(57,58)59)29-11-5-6-20-47(55)51-28-27-48(56)54-34-37-16-8-7-14-35(37)21-22-36-15-9-10-17-42(36)54;2*1-4-7(5-2)6-3/h7-10,12,14-19,23-26,32-33H,5-6,11,13,20,27-31,34H2,1-4H3,(H3-,51,55,57,58,59,60,61,62,63,64,65);2*4-6H2,1-3H3.

What are the key properties of 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate;bis(triethylazanium)?

1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate;bis(triethylazanium) has a molecular weight of 1185.59 g/mol, XLogP of 5.92, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[3-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate;bis(triethylazanium) is sourced from PubChem (CID 132968250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).