methanesulfonate;[2-[[5-[4-(1,3-thiazol-3-ium-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate

C35H61N3O8S2 — CID 19871933

About methanesulfonate;[2-[[5-[4-(1,3-thiazol-3-ium-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate

methanesulfonate;[2-[[5-[4-(1,3-thiazol-3-ium-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate (PubChem CID 19871933) has the molecular formula C35H61N3O8S2 and a molecular weight of 716.02 g/mol. Its IUPAC name is methanesulfonate;[2-[[5-[4-(1,3-thiazol-3-ium-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate.

Molecular Properties

• Compound Name: methanesulfonate;[2-[[5-[4-(1,3-thiazol-3-ium-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate
• PubChem CID: 19871933
• Molecular Formula: C35H61N3O8S2
• Molecular Weight: 716.02 g/mol
• Exact Mass: 715.39
• IUPAC Name: methanesulfonate;[2-[[5-[4-(1,3-thiazol-3-ium-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate
• SMILES: CCCCCCCCCCCCCCCCCNC(=O)OC1CCCOC1COc1cc(CCCC[n+]2ccsc2)on1.CS(=O)(=O)[O-]
• InChI: InChI=1S/C34H57N3O5S.CH4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-35-34(38)41-31-21-19-25-39-32(31)28-40-33-27-30(42-36-33)20-16-18-23-37-24-26-43-29-37;1-5(2,3)4/h24,26-27,29,31-32H,2-23,25,28H2,1H3;1H3,(H,2,3,4)
• InChIKey: VAACUUKOXUNVEQ-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 143.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.02
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;[2-[[5-[4-(1,3-thiazol-3-ium-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate?

The IUPAC name of methanesulfonate;[2-[[5-[4-(1,3-thiazol-3-ium-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate (CID 19871933) is methanesulfonate;[2-[[5-[4-(1,3-thiazol-3-ium-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate.

What is the SMILES notation for methanesulfonate;[2-[[5-[4-(1,3-thiazol-3-ium-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate?

The canonical SMILES for methanesulfonate;[2-[[5-[4-(1,3-thiazol-3-ium-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate is CCCCCCCCCCCCCCCCCNC(=O)OC1CCCOC1COc1cc(CCCC[n+]2ccsc2)on1.CS(=O)(=O)[O-].

What is the InChIKey of methanesulfonate;[2-[[5-[4-(1,3-thiazol-3-ium-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate?

The InChIKey is VAACUUKOXUNVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57N3O5S.CH4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-35-34(38)41-31-21-19-25-39-32(31)28-40-33-27-30(42-36-33)20-16-18-23-37-24-26-43-29-37;1-5(2,3)4/h24,26-27,29,31-32H,2-23,25,28H2,1H3;1H3,(H,2,3,4).

What are the key properties of methanesulfonate;[2-[[5-[4-(1,3-thiazol-3-ium-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate?

methanesulfonate;[2-[[5-[4-(1,3-thiazol-3-ium-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate has a molecular weight of 716.02 g/mol, XLogP of 7.73, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonate;[2-[[5-[4-(1,3-thiazol-3-ium-3-yl)butyl]-1,2-oxazol-3-yl]oxymethyl]oxan-3-yl] N-heptadecylcarbamate is sourced from PubChem (CID 19871933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).