[(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

C35H60IN3O6 — CID 70369761

About [(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

[(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (PubChem CID 70369761) has the molecular formula C35H60IN3O6 and a molecular weight of 745.78 g/mol. Its IUPAC name is [(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

Molecular Properties

• Compound Name: [(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
• PubChem CID: 70369761
• Molecular Formula: C35H60IN3O6
• Molecular Weight: 745.78 g/mol
• Exact Mass: 745.35
• IUPAC Name: [(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
• SMILES: CCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1CC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
• InChI: InChI=1S/C35H59N3O6.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-36-34(40)42-28-32-23-24-33(44-32)29-43-35(41)38(30(3)39)27-31-22-19-21-26-37(31)5-2;/h19,21-22,26,32-33H,4-18,20,23-25,27-29H2,1-3H3;1H/t32-,33+;/m1./s1
• InChIKey: NNIPIIAMBWSQHH-VMXYRSAXSA-N
• XLogP: 4.63
• TPSA: 98.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.78
LogP ≤ 5	4.63
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

The IUPAC name of [(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (CID 70369761) is [(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

What is the SMILES notation for [(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

The canonical SMILES for [(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is CCCCCCCCCCCCCCCCCNC(=O)OC[C@H]1CC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-].

What is the InChIKey of [(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

The InChIKey is NNIPIIAMBWSQHH-VMXYRSAXSA-N. The full InChI is InChI=1S/C35H59N3O6.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-36-34(40)42-28-32-23-24-33(44-32)29-43-35(41)38(30(3)39)27-31-22-19-21-26-37(31)5-2;/h19,21-22,26,32-33H,4-18,20,23-25,27-29H2,1-3H3;1H/t32-,33+;/m1./s1.

What are the key properties of [(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

[(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide has a molecular weight of 745.78 g/mol, XLogP of 4.63, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is sourced from PubChem (CID 70369761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).