[acetyl(ethyl)amino] 3-[2-[6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoate

C47H71N4O6Si+ — CID 123834519

About [acetyl(ethyl)amino] 3-[2-[6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoate

[acetyl(ethyl)amino] 3-[2-[6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoate (PubChem CID 123834519) has the molecular formula C47H71N4O6Si+ and a molecular weight of 816.19 g/mol. Its IUPAC name is [acetyl(ethyl)amino] 3-[2-[6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoate.

Molecular Properties

• Compound Name: [acetyl(ethyl)amino] 3-[2-[6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoate
• PubChem CID: 123834519
• Molecular Formula: C47H71N4O6Si+
• Molecular Weight: 816.19 g/mol
• Exact Mass: 815.51
• IUPAC Name: [acetyl(ethyl)amino] 3-[2-[6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoate
• SMILES: CCN(OC(=O)CC(C)(C)O[Si](OCCNC(=O)CCCCCN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)(C(C)C)C(C)C)C(C)=O
• InChI: InChI=1S/C47H70N4O6Si/c1-14-51(36(6)52)56-44(54)33-45(7,8)57-58(34(2)3,35(4)5)55-32-30-48-43(53)29-16-15-21-31-50-40-26-20-18-24-38(40)47(11,12)42(50)28-22-27-41-46(9,10)37-23-17-19-25-39(37)49(41)13/h17-20,22-28,34-35H,14-16,21,29-33H2,1-13H3/p+1
• InChIKey: APXQGTVCINXDIQ-UHFFFAOYSA-O
• XLogP: 9.40
• TPSA: 100.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.19
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [acetyl(ethyl)amino] 3-[2-[6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoate?

The IUPAC name of [acetyl(ethyl)amino] 3-[2-[6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoate (CID 123834519) is [acetyl(ethyl)amino] 3-[2-[6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoate.

What is the SMILES notation for [acetyl(ethyl)amino] 3-[2-[6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoate?

The canonical SMILES for [acetyl(ethyl)amino] 3-[2-[6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoate is CCN(OC(=O)CC(C)(C)O[Si](OCCNC(=O)CCCCCN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)(C(C)C)C(C)C)C(C)=O.

What is the InChIKey of [acetyl(ethyl)amino] 3-[2-[6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoate?

The InChIKey is APXQGTVCINXDIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H70N4O6Si/c1-14-51(36(6)52)56-44(54)33-45(7,8)57-58(34(2)3,35(4)5)55-32-30-48-43(53)29-16-15-21-31-50-40-26-20-18-24-38(40)47(11,12)42(50)28-22-27-41-46(9,10)37-23-17-19-25-39(37)49(41)13/h17-20,22-28,34-35H,14-16,21,29-33H2,1-13H3/p+1.

What are the key properties of [acetyl(ethyl)amino] 3-[2-[6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoate?

[acetyl(ethyl)amino] 3-[2-[6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoate has a molecular weight of 816.19 g/mol, XLogP of 9.40, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [acetyl(ethyl)amino] 3-[2-[6-[3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy-di(propan-2-yl)silyl]oxy-3-methylbutanoate is sourced from PubChem (CID 123834519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).