(4,6-dimethoxy-1,3,5-triazin-2-yl) 6-[2-[7-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate

C51H58N5O4+ — CID 160731893

About (4,6-dimethoxy-1,3,5-triazin-2-yl) 6-[2-[7-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate

(4,6-dimethoxy-1,3,5-triazin-2-yl) 6-[2-[7-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate (PubChem CID 160731893) has the molecular formula C51H58N5O4+ and a molecular weight of 805.06 g/mol. Its IUPAC name is (4,6-dimethoxy-1,3,5-triazin-2-yl) 6-[2-[7-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate.

Molecular Properties

• Compound Name: (4,6-dimethoxy-1,3,5-triazin-2-yl) 6-[2-[7-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate
• PubChem CID: 160731893
• Molecular Formula: C51H58N5O4+
• Molecular Weight: 805.06 g/mol
• Exact Mass: 804.45
• IUPAC Name: (4,6-dimethoxy-1,3,5-triazin-2-yl) 6-[2-[7-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate
• SMILES: CCCCC[N+]1=C(C=CC=CC=CC=C2N(CCCCCC(=O)Oc3nc(OC)nc(OC)n3)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C51H58N5O4/c1-8-9-21-34-55-40-32-30-36-23-17-19-25-38(36)45(40)50(2,3)42(55)27-14-11-10-12-15-28-43-51(4,5)46-39-26-20-18-24-37(39)31-33-41(46)56(43)35-22-13-16-29-44(57)60-49-53-47(58-6)52-48(54-49)59-7/h10-12,14-15,17-20,23-28,30-33H,8-9,13,16,21-22,29,34-35H2,1-7H3/q+1
• InChIKey: XOXGANOTIZJSIL-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 89.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.06
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl) 6-[2-[7-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate?

The IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl) 6-[2-[7-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate (CID 160731893) is (4,6-dimethoxy-1,3,5-triazin-2-yl) 6-[2-[7-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate.

What is the SMILES notation for (4,6-dimethoxy-1,3,5-triazin-2-yl) 6-[2-[7-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate?

The canonical SMILES for (4,6-dimethoxy-1,3,5-triazin-2-yl) 6-[2-[7-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate is CCCCC[N+]1=C(C=CC=CC=CC=C2N(CCCCCC(=O)Oc3nc(OC)nc(OC)n3)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of (4,6-dimethoxy-1,3,5-triazin-2-yl) 6-[2-[7-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate?

The InChIKey is XOXGANOTIZJSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58N5O4/c1-8-9-21-34-55-40-32-30-36-23-17-19-25-38(36)45(40)50(2,3)42(55)27-14-11-10-12-15-28-43-51(4,5)46-39-26-20-18-24-37(39)31-33-41(46)56(43)35-22-13-16-29-44(57)60-49-53-47(58-6)52-48(54-49)59-7/h10-12,14-15,17-20,23-28,30-33H,8-9,13,16,21-22,29,34-35H2,1-7H3/q+1.

What are the key properties of (4,6-dimethoxy-1,3,5-triazin-2-yl) 6-[2-[7-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate?

(4,6-dimethoxy-1,3,5-triazin-2-yl) 6-[2-[7-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate has a molecular weight of 805.06 g/mol, XLogP of 11.28, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4,6-dimethoxy-1,3,5-triazin-2-yl) 6-[2-[7-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate is sourced from PubChem (CID 160731893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).