2-amino-2-(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-octaen-21-yl)-1-(4-methoxyphenyl)ethanone iodide

C29H27IN2O6 — CID 66842687

About 2-amino-2-(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-octaen-21-yl)-1-(4-methoxyphenyl)ethanone iodide

2-amino-2-(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-octaen-21-yl)-1-(4-methoxyphenyl)ethanone iodide (PubChem CID 66842687) has the molecular formula C29H27IN2O6 and a molecular weight of 626.45 g/mol. Its IUPAC name is 2-amino-2-(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-octaen-21-yl)-1-(4-methoxyphenyl)ethanone iodide.

Molecular Properties

• Compound Name: 2-amino-2-(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-octaen-21-yl)-1-(4-methoxyphenyl)ethanone iodide
• PubChem CID: 66842687
• Molecular Formula: C29H27IN2O6
• Molecular Weight: 626.45 g/mol
• Exact Mass: 626.09
• IUPAC Name: 2-amino-2-(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-octaen-21-yl)-1-(4-methoxyphenyl)ethanone iodide
• SMILES: COc1ccc(C(=O)C(N)c2c3[n+](cc4c(OC)c(OC)ccc24)CCc2cc4c(cc2-3)OCO4)cc1.[I-]
• InChI: InChI=1S/C29H27N2O6.HI/c1-33-18-6-4-16(5-7-18)28(32)26(30)25-19-8-9-22(34-2)29(35-3)21(19)14-31-11-10-17-12-23-24(37-15-36-23)13-20(17)27(25)31;/h4-9,12-14,26H,10-11,15,30H2,1-3H3;1H/q+1;/p-1
• InChIKey: BCKUGVJDSUZIPP-UHFFFAOYSA-M
• XLogP: 0.99
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.45
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(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-octaen-21-yl)-1-(4-methoxyphenyl)ethanone iodide?

The IUPAC name of 2-amino-2-(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-octaen-21-yl)-1-(4-methoxyphenyl)ethanone iodide (CID 66842687) is 2-amino-2-(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-octaen-21-yl)-1-(4-methoxyphenyl)ethanone iodide.

What is the SMILES notation for 2-amino-2-(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-octaen-21-yl)-1-(4-methoxyphenyl)ethanone iodide?

The canonical SMILES for 2-amino-2-(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-octaen-21-yl)-1-(4-methoxyphenyl)ethanone iodide is COc1ccc(C(=O)C(N)c2c3[n+](cc4c(OC)c(OC)ccc24)CCc2cc4c(cc2-3)OCO4)cc1.[I-].

What is the InChIKey of 2-amino-2-(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-octaen-21-yl)-1-(4-methoxyphenyl)ethanone iodide?

The InChIKey is BCKUGVJDSUZIPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27N2O6.HI/c1-33-18-6-4-16(5-7-18)28(32)26(30)25-19-8-9-22(34-2)29(35-3)21(19)14-31-11-10-17-12-23-24(37-15-36-23)13-20(17)27(25)31;/h4-9,12-14,26H,10-11,15,30H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 2-amino-2-(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-octaen-21-yl)-1-(4-methoxyphenyl)ethanone iodide?

2-amino-2-(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-octaen-21-yl)-1-(4-methoxyphenyl)ethanone iodide has a molecular weight of 626.45 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(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-octaen-21-yl)-1-(4-methoxyphenyl)ethanone iodide is sourced from PubChem (CID 66842687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).