(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide

C25H32ClIN2O3 — CID 53261282

About (9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide

(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide (PubChem CID 53261282) has the molecular formula C25H32ClIN2O3 and a molecular weight of 570.90 g/mol. Its IUPAC name is (9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide.

Molecular Properties

• Compound Name: (9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide
• PubChem CID: 53261282
• Molecular Formula: C25H32ClIN2O3
• Molecular Weight: 570.90 g/mol
• Exact Mass: 570.11
• IUPAC Name: (9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide
• SMILES: CCCCCCNC(=O)OC[N+]1(C)CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.[I-]
• InChI: InChI=1S/C25H31ClN2O3.HI/c1-3-4-5-8-13-27-25(29)30-17-28(2)15-21-19-9-6-7-10-23(19)31-24-12-11-18(26)14-20(24)22(21)16-28;/h6-7,9-12,14,21-22H,3-5,8,13,15-17H2,1-2H3;1H
• InChIKey: JQLNDMMGWCGRRG-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.90
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide?

The IUPAC name of (9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide (CID 53261282) is (9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide.

What is the SMILES notation for (9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide?

The canonical SMILES for (9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide is CCCCCCNC(=O)OC[N+]1(C)CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.[I-].

What is the InChIKey of (9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide?

The InChIKey is JQLNDMMGWCGRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O3.HI/c1-3-4-5-8-13-27-25(29)30-17-28(2)15-21-19-9-6-7-10-23(19)31-24-12-11-18(26)14-20(24)22(21)16-28;/h6-7,9-12,14,21-22H,3-5,8,13,15-17H2,1-2H3;1H.

What are the key properties of (9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide?

(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide has a molecular weight of 570.90 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide is sourced from PubChem (CID 53261282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).