2-[(2-butyl-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)sulfanyl]-N-methyl-N-naphthalen-1-ylacetamide

C28H29N2O2S+ — CID 164510705

About 2-[(2-butyl-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)sulfanyl]-N-methyl-N-naphthalen-1-ylacetamide

2-[(2-butyl-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)sulfanyl]-N-methyl-N-naphthalen-1-ylacetamide (PubChem CID 164510705) has the molecular formula C28H29N2O2S+ and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[(2-butyl-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)sulfanyl]-N-methyl-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[(2-butyl-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)sulfanyl]-N-methyl-N-naphthalen-1-ylacetamide
• PubChem CID: 164510705
• Molecular Formula: C28H29N2O2S+
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.19
• IUPAC Name: 2-[(2-butyl-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)sulfanyl]-N-methyl-N-naphthalen-1-ylacetamide
• SMILES: CCCCC1COc2cccc3c(SCC(=O)N(C)c4cccc5ccccc45)cc[n+]1c23
• InChI: InChI=1S/C28H29N2O2S/c1-3-4-11-21-18-32-25-15-8-13-23-26(16-17-30(21)28(23)25)33-19-27(31)29(2)24-14-7-10-20-9-5-6-12-22(20)24/h5-10,12-17,21H,3-4,11,18-19H2,1-2H3/q+1
• InChIKey: ISDNTQNOFKDKPB-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 33.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butyl-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)sulfanyl]-N-methyl-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[(2-butyl-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)sulfanyl]-N-methyl-N-naphthalen-1-ylacetamide (CID 164510705) is 2-[(2-butyl-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)sulfanyl]-N-methyl-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[(2-butyl-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)sulfanyl]-N-methyl-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[(2-butyl-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)sulfanyl]-N-methyl-N-naphthalen-1-ylacetamide is CCCCC1COc2cccc3c(SCC(=O)N(C)c4cccc5ccccc45)cc[n+]1c23.

What is the InChIKey of 2-[(2-butyl-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)sulfanyl]-N-methyl-N-naphthalen-1-ylacetamide?

The InChIKey is ISDNTQNOFKDKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N2O2S/c1-3-4-11-21-18-32-25-15-8-13-23-26(16-17-30(21)28(23)25)33-19-27(31)29(2)24-14-7-10-20-9-5-6-12-22(20)24/h5-10,12-17,21H,3-4,11,18-19H2,1-2H3/q+1.

What are the key properties of 2-[(2-butyl-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)sulfanyl]-N-methyl-N-naphthalen-1-ylacetamide?

2-[(2-butyl-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)sulfanyl]-N-methyl-N-naphthalen-1-ylacetamide has a molecular weight of 457.62 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-butyl-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)sulfanyl]-N-methyl-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 164510705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).