[3-[acetyl(heptadecyl)carbamoyl]sulfanyloxan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride

C37H62ClN3O6S — CID 19871893

About [3-[acetyl(heptadecyl)carbamoyl]sulfanyloxan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride

[3-[acetyl(heptadecyl)carbamoyl]sulfanyloxan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride (PubChem CID 19871893) has the molecular formula C37H62ClN3O6S and a molecular weight of 712.44 g/mol. Its IUPAC name is [3-[acetyl(heptadecyl)carbamoyl]sulfanyloxan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride.

Molecular Properties

• Compound Name: [3-[acetyl(heptadecyl)carbamoyl]sulfanyloxan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride
• PubChem CID: 19871893
• Molecular Formula: C37H62ClN3O6S
• Molecular Weight: 712.44 g/mol
• Exact Mass: 711.40
• IUPAC Name: [3-[acetyl(heptadecyl)carbamoyl]sulfanyloxan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride
• SMILES: CCCCCCCCCCCCCCCCCN(C(C)=O)C(=O)SC1CCCOC1COC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[Cl-]
• InChI: InChI=1S/C37H62N3O6S.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-39(31(3)41)37(44)47-35-25-23-28-45-34(35)30-46-36(43)40(32(4)42)29-33-24-20-22-26-38(33)6-2;/h20,22,24,26,34-35H,5-19,21,23,25,27-30H2,1-4H3;1H/q+1;/p-1
• InChIKey: AWUODGVWEXIARW-UHFFFAOYSA-M
• XLogP: 5.60
• TPSA: 97.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.44
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[acetyl(heptadecyl)carbamoyl]sulfanyloxan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride?

The IUPAC name of [3-[acetyl(heptadecyl)carbamoyl]sulfanyloxan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride (CID 19871893) is [3-[acetyl(heptadecyl)carbamoyl]sulfanyloxan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride.

What is the SMILES notation for [3-[acetyl(heptadecyl)carbamoyl]sulfanyloxan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride?

The canonical SMILES for [3-[acetyl(heptadecyl)carbamoyl]sulfanyloxan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride is CCCCCCCCCCCCCCCCCN(C(C)=O)C(=O)SC1CCCOC1COC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[Cl-].

What is the InChIKey of [3-[acetyl(heptadecyl)carbamoyl]sulfanyloxan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride?

The InChIKey is AWUODGVWEXIARW-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H62N3O6S.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-39(31(3)41)37(44)47-35-25-23-28-45-34(35)30-46-36(43)40(32(4)42)29-33-24-20-22-26-38(33)6-2;/h20,22,24,26,34-35H,5-19,21,23,25,27-30H2,1-4H3;1H/q+1;/p-1.

What are the key properties of [3-[acetyl(heptadecyl)carbamoyl]sulfanyloxan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride?

[3-[acetyl(heptadecyl)carbamoyl]sulfanyloxan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride has a molecular weight of 712.44 g/mol, XLogP of 5.60, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[acetyl(heptadecyl)carbamoyl]sulfanyloxan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride is sourced from PubChem (CID 19871893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).