15-chloro-16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-chloro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;18-fluoro-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-fluoro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;hexachloride

C113H72Cl8F2N12O6 — CID 159544617

About 15-chloro-16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-chloro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;18-fluoro-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-fluoro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;hexachloride

15-chloro-16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-chloro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;18-fluoro-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-fluoro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;hexachloride (PubChem CID 159544617) has the molecular formula C113H72Cl8F2N12O6 and a molecular weight of 2015.52 g/mol. Its IUPAC name is 15-chloro-16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-chloro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;18-fluoro-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-fluoro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;hexachloride.

Molecular Properties

• Compound Name: 15-chloro-16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-chloro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;18-fluoro-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-fluoro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;hexachloride
• PubChem CID: 159544617
• Molecular Formula: C113H72Cl8F2N12O6
• Molecular Weight: 2015.52 g/mol
• Exact Mass: 2010.32
• IUPAC Name: 15-chloro-16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-chloro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;18-fluoro-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-fluoro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;hexachloride
• SMILES: Cc1cc2c(cc1Cl)-[n+]1ccc3c([nH]c4ccccc43)c1C2=O.Cc1cc2c(cc1F)-[n+]1ccc3c([nH]c4ccccc43)c1C2=O.Cc1ccc2c(c1)-[n+]1ccc3c([nH]c4ccccc43)c1C2=O.Cc1ccc2c(c1)C(=O)c1c3[nH]c4ccccc4c3cc[n+]1-2.Cc1ccc2c(c1Cl)-[n+]1ccc3c([nH]c4ccccc43)c1C2=O.O=C1c2c(F)cccc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/2C19H11ClN2O.C19H11FN2O.2C19H12N2O.C18H9FN2O.6ClH/c1-10-8-13-16(9-14(10)20)22-7-6-12-11-4-2-3-5-15(11)21-17(12)18(22)19(13)23;1-10-6-7-13-17(15(10)20)22-9-8-12-11-4-2-3-5-14(11)21-16(12)18(22)19(13)23;1-10-8-13-16(9-14(10)20)22-7-6-12-11-4-2-3-5-15(11)21-17(12)18(22)19(13)23;1-11-6-7-16-14(10-11)19(22)18-17-13(8-9-21(16)18)12-4-2-3-5-15(12)20-17;1-11-6-7-14-16(10-11)21-9-8-13-12-4-2-3-5-15(12)20-17(13)18(21)19(14)22;19-12-5-3-7-14-15(12)18(22)17-16-11(8-9-21(14)17)10-4-1-2-6-13(10)20-16;;;;;;/h3*2-9H,1H3;2*2-10H,1H3;1-9H;6*1H
• InChIKey: VCYBUHQOYSFZRH-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 220.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2015.52
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-chloro-16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-chloro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;18-fluoro-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-fluoro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;hexachloride?

The IUPAC name of 15-chloro-16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-chloro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;18-fluoro-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-fluoro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;hexachloride (CID 159544617) is 15-chloro-16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-chloro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;18-fluoro-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-fluoro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;hexachloride.

What is the SMILES notation for 15-chloro-16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-chloro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;18-fluoro-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-fluoro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;hexachloride?

The canonical SMILES for 15-chloro-16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-chloro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;18-fluoro-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-fluoro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;hexachloride is Cc1cc2c(cc1Cl)-[n+]1ccc3c([nH]c4ccccc43)c1C2=O.Cc1cc2c(cc1F)-[n+]1ccc3c([nH]c4ccccc43)c1C2=O.Cc1ccc2c(c1)-[n+]1ccc3c([nH]c4ccccc43)c1C2=O.Cc1ccc2c(c1)C(=O)c1c3[nH]c4ccccc4c3cc[n+]1-2.Cc1ccc2c(c1Cl)-[n+]1ccc3c([nH]c4ccccc43)c1C2=O.O=C1c2c(F)cccc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].

What is the InChIKey of 15-chloro-16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-chloro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;18-fluoro-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-fluoro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;hexachloride?

The InChIKey is VCYBUHQOYSFZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H11ClN2O.C19H11FN2O.2C19H12N2O.C18H9FN2O.6ClH/c1-10-8-13-16(9-14(10)20)22-7-6-12-11-4-2-3-5-15(11)21-17(12)18(22)19(13)23;1-10-6-7-13-17(15(10)20)22-9-8-12-11-4-2-3-5-14(11)21-16(12)18(22)19(13)23;1-10-8-13-16(9-14(10)20)22-7-6-12-11-4-2-3-5-15(11)21-17(12)18(22)19(13)23;1-11-6-7-16-14(10-11)19(22)18-17-13(8-9-21(16)18)12-4-2-3-5-15(12)20-17;1-11-6-7-14-16(10-11)21-9-8-13-12-4-2-3-5-15(12)20-17(13)18(21)19(14)22;19-12-5-3-7-14-15(12)18(22)17-16-11(8-9-21(14)17)10-4-1-2-6-13(10)20-16;;;;;;/h3*2-9H,1H3;2*2-10H,1H3;1-9H;6*1H.

What are the key properties of 15-chloro-16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-chloro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;18-fluoro-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-fluoro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;hexachloride?

15-chloro-16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-chloro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;18-fluoro-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-fluoro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;hexachloride has a molecular weight of 2015.52 g/mol, XLogP of 4.00, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-chloro-16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-chloro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;18-fluoro-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-fluoro-17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;16-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;17-methyl-3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14(19),15,17-nonaen-20-one;hexachloride is sourced from PubChem (CID 159544617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).