magnesium;carbanide;14-chloro-21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;21-ethyl-16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;phosphoryl trichloride;dichloride;iodide

C91H94Cl6IMgN4O18P — CID 162130022

About magnesium;carbanide;14-chloro-21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;21-ethyl-16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;phosphoryl trichloride;dichloride;iodide

magnesium;carbanide;14-chloro-21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;21-ethyl-16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;phosphoryl trichloride;dichloride;iodide (PubChem CID 162130022) has the molecular formula C91H94Cl6IMgN4O18P and a molecular weight of 1926.66 g/mol. Its IUPAC name is magnesium;carbanide;14-chloro-21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;21-ethyl-16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;phosphoryl trichloride;dichloride;iodide.

Molecular Properties

• Compound Name: magnesium;carbanide;14-chloro-21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;21-ethyl-16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;phosphoryl trichloride;dichloride;iodide
• PubChem CID: 162130022
• Molecular Formula: C91H94Cl6IMgN4O18P
• Molecular Weight: 1926.66 g/mol
• Exact Mass: 1922.33
• IUPAC Name: magnesium;carbanide;14-chloro-21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;21-ethyl-16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;phosphoryl trichloride;dichloride;iodide
• SMILES: CCC1=C2c3cc4c(cc3CCN2C(C)(C)c2c1ccc(OC)c2OC)OCO4.CCc1c2[n+](c(Cl)c3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.CCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.CCc1c2n(c(=O)c3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.O=P(Cl)(Cl)Cl.[CH3-].[Cl-].[Cl-].[I-].[Mg+2]
• InChI: InChI=1S/C24H27NO4.C22H21ClNO4.C22H21NO5.C22H22NO4.CH3.Cl3OP.2ClH.HI.Mg/c1-6-15-16-7-8-18(26-4)23(27-5)21(16)24(2,3)25-10-9-14-11-19-20(29-13-28-19)12-17(14)22(15)25;1-4-13-14-5-6-16(25-2)21(26-3)19(14)22(23)24-8-7-12-9-17-18(28-11-27-17)10-15(12)20(13)24;1-4-13-14-5-6-16(25-2)21(26-3)19(14)22(24)23-8-7-12-9-17-18(28-11-27-17)10-15(12)20(13)23;1-4-14-15-5-6-18(24-2)22(25-3)17(15)11-23-8-7-13-9-19-20(27-12-26-19)10-16(13)21(14)23;;1-5(2,3)4;;;;/h7-8,11-12H,6,9-10,13H2,1-5H3;2*5-6,9-10H,4,7-8,11H2,1-3H3;5-6,9-11H,4,7-8,12H2,1-3H3;1H3;;3*1H;/q;+1;;+1;-1;;;;;+2/p-3
• InChIKey: XGZYCVKWFFEZGO-UHFFFAOYSA-K
• XLogP: 10.21
• TPSA: 197.75 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1926.66
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;14-chloro-21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;21-ethyl-16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;phosphoryl trichloride;dichloride;iodide?

The IUPAC name of magnesium;carbanide;14-chloro-21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;21-ethyl-16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;phosphoryl trichloride;dichloride;iodide (CID 162130022) is magnesium;carbanide;14-chloro-21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;21-ethyl-16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;phosphoryl trichloride;dichloride;iodide.

What is the SMILES notation for magnesium;carbanide;14-chloro-21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;21-ethyl-16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;phosphoryl trichloride;dichloride;iodide?

The canonical SMILES for magnesium;carbanide;14-chloro-21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;21-ethyl-16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;phosphoryl trichloride;dichloride;iodide is CCC1=C2c3cc4c(cc3CCN2C(C)(C)c2c1ccc(OC)c2OC)OCO4.CCc1c2[n+](c(Cl)c3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.CCc1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.CCc1c2n(c(=O)c3c(OC)c(OC)ccc13)CCc1cc3c(cc1-2)OCO3.O=P(Cl)(Cl)Cl.[CH3-].[Cl-].[Cl-].[I-].[Mg+2].

What is the InChIKey of magnesium;carbanide;14-chloro-21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;21-ethyl-16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;phosphoryl trichloride;dichloride;iodide?

The InChIKey is XGZYCVKWFFEZGO-UHFFFAOYSA-K. The full InChI is InChI=1S/C24H27NO4.C22H21ClNO4.C22H21NO5.C22H22NO4.CH3.Cl3OP.2ClH.HI.Mg/c1-6-15-16-7-8-18(26-4)23(27-5)21(16)24(2,3)25-10-9-14-11-19-20(29-13-28-19)12-17(14)22(15)25;1-4-13-14-5-6-16(25-2)21(26-3)19(14)22(23)24-8-7-12-9-17-18(28-11-27-17)10-15(12)20(13)24;1-4-13-14-5-6-16(25-2)21(26-3)19(14)22(24)23-8-7-12-9-17-18(28-11-27-17)10-15(12)20(13)23;1-4-14-15-5-6-18(24-2)22(25-3)17(15)11-23-8-7-13-9-19-20(27-12-26-19)10-16(13)21(14)23;;1-5(2,3)4;;;;/h7-8,11-12H,6,9-10,13H2,1-5H3;2*5-6,9-10H,4,7-8,11H2,1-3H3;5-6,9-11H,4,7-8,12H2,1-3H3;1H3;;3*1H;/q;+1;;+1;-1;;;;;+2/p-3.

What are the key properties of magnesium;carbanide;14-chloro-21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;21-ethyl-16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;phosphoryl trichloride;dichloride;iodide?

magnesium;carbanide;14-chloro-21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;21-ethyl-16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;phosphoryl trichloride;dichloride;iodide has a molecular weight of 1926.66 g/mol, XLogP of 10.21, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;carbanide;14-chloro-21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;21-ethyl-16,17-dimethoxy-14,14-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one;21-ethyl-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;phosphoryl trichloride;dichloride;iodide is sourced from PubChem (CID 162130022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).