2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl N-(2,2-dimethylpropanoyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

C36H64N3O5S+ — CID 15724572

About 2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl N-(2,2-dimethylpropanoyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl N-(2,2-dimethylpropanoyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate (PubChem CID 15724572) has the molecular formula C36H64N3O5S+ and a molecular weight of 650.99 g/mol. Its IUPAC name is 2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl N-(2,2-dimethylpropanoyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl N-(2,2-dimethylpropanoyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
• PubChem CID: 15724572
• Molecular Formula: C36H64N3O5S+
• Molecular Weight: 650.99 g/mol
• Exact Mass: 650.46
• IUPAC Name: 2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl N-(2,2-dimethylpropanoyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCNC(=O)OCCSCCOC(=O)N(Cc1cccc[n+]1CC)C(=O)C(C)(C)C
• InChI: InChI=1S/C36H63N3O5S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-37-34(41)43-27-29-45-30-28-44-35(42)39(33(40)36(3,4)5)31-32-24-21-23-26-38(32)7-2/h21,23-24,26H,6-20,22,25,27-31H2,1-5H3/p+1
• InChIKey: WSIKVMLZWCEZOK-UHFFFAOYSA-O
• XLogP: 8.84
• TPSA: 88.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.99
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl N-(2,2-dimethylpropanoyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?

The IUPAC name of 2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl N-(2,2-dimethylpropanoyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate (CID 15724572) is 2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl N-(2,2-dimethylpropanoyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate.

What is the SMILES notation for 2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl N-(2,2-dimethylpropanoyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?

The canonical SMILES for 2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl N-(2,2-dimethylpropanoyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate is CCCCCCCCCCCCCCCCCNC(=O)OCCSCCOC(=O)N(Cc1cccc[n+]1CC)C(=O)C(C)(C)C.

What is the InChIKey of 2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl N-(2,2-dimethylpropanoyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?

The InChIKey is WSIKVMLZWCEZOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H63N3O5S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-37-34(41)43-27-29-45-30-28-44-35(42)39(33(40)36(3,4)5)31-32-24-21-23-26-38(32)7-2/h21,23-24,26H,6-20,22,25,27-31H2,1-5H3/p+1.

What are the key properties of 2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl N-(2,2-dimethylpropanoyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?

2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl N-(2,2-dimethylpropanoyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate has a molecular weight of 650.99 g/mol, XLogP of 8.84, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl N-(2,2-dimethylpropanoyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate is sourced from PubChem (CID 15724572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).