(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 butanoate;(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 2,2-dimethylbutanoate;(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-ethylcarbamate;(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 2-methylbutan-2-yl carbonate;tetrachloride

C91H107Cl8N5O13 — CID 161265294

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 butanoate;(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 2,2-dimethylbutanoate;(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-ethylcarbamate;(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 2-methylbutan-2-yl carbonate;tetrachloride

(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 butanoate;(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 2,2-dimethylbutanoate;(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-ethylcarbamate;(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 2-methylbutan-2-yl carbonate;tetrachloride (PubChem CID 161265294) has the molecular formula C91H107Cl8N5O13 and a molecular weight of 1762.50 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 butanoate;(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 2,2-dimethylbutanoate;(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-ethylcarbamate;(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 2-methylbutan-2-yl carbonate;tetrachloride.

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 butanoate;(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 2,2-dimethylbutanoate;(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-ethylcarbamate;(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 2-methylbutan-2-yl carbonate;tetrachloride
• PubChem CID: 161265294
• Molecular Formula: C91H107Cl8N5O13
• Molecular Weight: 1762.50 g/mol
• Exact Mass: 1757.54
• 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 butanoate;(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 2,2-dimethylbutanoate;(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-ethylcarbamate;(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 2-methylbutan-2-yl carbonate;tetrachloride
• SMILES: CCC(C)(C)C(=O)OC[N+]1(C)CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.CCC(C)(C)OC(=O)OC[N+]1(C)CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.CCCC(=O)OC[N+]1(C)CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.CCNC(=O)OC[N+]1(C)CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C24H29ClNO4.C24H29ClNO3.C22H25ClNO3.C21H23ClN2O3.4ClH/c1-5-24(2,3)30-23(27)28-15-26(4)13-19-17-8-6-7-9-21(17)29-22-11-10-16(25)12-18(22)20(19)14-26;1-5-24(2,3)23(27)28-15-26(4)13-19-17-8-6-7-9-21(17)29-22-11-10-16(25)12-18(22)20(19)14-26;1-3-6-22(25)26-14-24(2)12-18-16-7-4-5-8-20(16)27-21-10-9-15(23)11-17(21)19(18)13-24;1-3-23-21(25)26-13-24(2)11-17-15-6-4-5-7-19(15)27-20-9-8-14(22)10-16(20)18(17)12-24;;;;/h6-12,19-20H,5,13-15H2,1-4H3;6-12,19-20H,5,13-15H2,1-4H3;4-5,7-11,18-19H,3,6,12-14H2,1-2H3;4-10,17-18H,3,11-13H2,1-2H3;4*1H/q3*+1;;;;;/p-3
• InChIKey: FURLFLXKNMWKFH-UHFFFAOYSA-K
• XLogP: 9.35
• TPSA: 163.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1762.50
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 butanoate;(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 2,2-dimethylbutanoate;(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-ethylcarbamate;(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 2-methylbutan-2-yl carbonate;tetrachloride?

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 butanoate;(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 2,2-dimethylbutanoate;(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-ethylcarbamate;(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 2-methylbutan-2-yl carbonate;tetrachloride (CID 161265294) 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 butanoate;(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 2,2-dimethylbutanoate;(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-ethylcarbamate;(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 2-methylbutan-2-yl carbonate;tetrachloride.

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 butanoate;(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 2,2-dimethylbutanoate;(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-ethylcarbamate;(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 2-methylbutan-2-yl carbonate;tetrachloride?

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 butanoate;(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 2,2-dimethylbutanoate;(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-ethylcarbamate;(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 2-methylbutan-2-yl carbonate;tetrachloride is CCC(C)(C)C(=O)OC[N+]1(C)CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.CCC(C)(C)OC(=O)OC[N+]1(C)CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.CCCC(=O)OC[N+]1(C)CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.CCNC(=O)OC[N+]1(C)CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.[Cl-].[Cl-].[Cl-].[Cl-].

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 butanoate;(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 2,2-dimethylbutanoate;(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-ethylcarbamate;(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 2-methylbutan-2-yl carbonate;tetrachloride?

The InChIKey is FURLFLXKNMWKFH-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H29ClNO4.C24H29ClNO3.C22H25ClNO3.C21H23ClN2O3.4ClH/c1-5-24(2,3)30-23(27)28-15-26(4)13-19-17-8-6-7-9-21(17)29-22-11-10-16(25)12-18(22)20(19)14-26;1-5-24(2,3)23(27)28-15-26(4)13-19-17-8-6-7-9-21(17)29-22-11-10-16(25)12-18(22)20(19)14-26;1-3-6-22(25)26-14-24(2)12-18-16-7-4-5-8-20(16)27-21-10-9-15(23)11-17(21)19(18)13-24;1-3-23-21(25)26-13-24(2)11-17-15-6-4-5-7-19(15)27-20-9-8-14(22)10-16(20)18(17)12-24;;;;/h6-12,19-20H,5,13-15H2,1-4H3;6-12,19-20H,5,13-15H2,1-4H3;4-5,7-11,18-19H,3,6,12-14H2,1-2H3;4-10,17-18H,3,11-13H2,1-2H3;4*1H/q3*+1;;;;;/p-3.

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 butanoate;(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 2,2-dimethylbutanoate;(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-ethylcarbamate;(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 2-methylbutan-2-yl carbonate;tetrachloride?

(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 butanoate;(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 2,2-dimethylbutanoate;(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-ethylcarbamate;(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 2-methylbutan-2-yl carbonate;tetrachloride has a molecular weight of 1762.50 g/mol, XLogP of 9.35, 15 rotatable bonds, 1 hydrogen bond donors, and 13 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 butanoate;(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 2,2-dimethylbutanoate;(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-ethylcarbamate;(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 2-methylbutan-2-yl carbonate;tetrachloride is sourced from PubChem (CID 161265294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).