(17-methoxy-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-16-yl) N-[2-[[14-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-14-oxotetradecanoyl]amino]ethyl]-N-methylcarbamate

C50H69N4O8Si+ — CID 169035411

About (17-methoxy-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-16-yl) N-[2-[[14-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-14-oxotetradecanoyl]amino]ethyl]-N-methylcarbamate

(17-methoxy-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-16-yl) N-[2-[[14-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-14-oxotetradecanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 169035411) has the molecular formula C50H69N4O8Si+ and a molecular weight of 882.21 g/mol. Its IUPAC name is (17-methoxy-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-16-yl) N-[2-[[14-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-14-oxotetradecanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (17-methoxy-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-16-yl) N-[2-[[14-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-14-oxotetradecanoyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 169035411
• Molecular Formula: C50H69N4O8Si+
• Molecular Weight: 882.21 g/mol
• Exact Mass: 881.49
• IUPAC Name: (17-methoxy-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-16-yl) N-[2-[[14-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-14-oxotetradecanoyl]amino]ethyl]-N-methylcarbamate
• SMILES: COc1ccc2cc3[n+](cc2c1OC(=O)N(C)CCNC(=O)CCCCCCCCCCCCC(=O)Nc1ccc(CO[Si](C)(C)C(C)(C)C)cc1)CCc1cc2c(cc1-3)OCO2
• InChI: InChI=1S/C50H68N4O8Si/c1-50(2,3)63(6,7)61-34-36-20-23-39(24-21-36)52-47(56)19-17-15-13-11-9-8-10-12-14-16-18-46(55)51-27-29-53(4)49(57)62-48-41-33-54-28-26-38-31-44-45(60-35-59-44)32-40(38)42(54)30-37(41)22-25-43(48)58-5/h20-25,30-33H,8-19,26-29,34-35H2,1-7H3,(H-,51,52,55,56)/p+1
• InChIKey: ZQFBVRLVDGILPM-UHFFFAOYSA-O
• XLogP: 10.48
• TPSA: 128.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.21
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (17-methoxy-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-16-yl) N-[2-[[14-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-14-oxotetradecanoyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of (17-methoxy-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-16-yl) N-[2-[[14-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-14-oxotetradecanoyl]amino]ethyl]-N-methylcarbamate (CID 169035411) is (17-methoxy-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-16-yl) N-[2-[[14-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-14-oxotetradecanoyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for (17-methoxy-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-16-yl) N-[2-[[14-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-14-oxotetradecanoyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for (17-methoxy-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-16-yl) N-[2-[[14-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-14-oxotetradecanoyl]amino]ethyl]-N-methylcarbamate is COc1ccc2cc3[n+](cc2c1OC(=O)N(C)CCNC(=O)CCCCCCCCCCCCC(=O)Nc1ccc(CO[Si](C)(C)C(C)(C)C)cc1)CCc1cc2c(cc1-3)OCO2.

What is the InChIKey of (17-methoxy-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-16-yl) N-[2-[[14-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-14-oxotetradecanoyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is ZQFBVRLVDGILPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H68N4O8Si/c1-50(2,3)63(6,7)61-34-36-20-23-39(24-21-36)52-47(56)19-17-15-13-11-9-8-10-12-14-16-18-46(55)51-27-29-53(4)49(57)62-48-41-33-54-28-26-38-31-44-45(60-35-59-44)32-40(38)42(54)30-37(41)22-25-43(48)58-5/h20-25,30-33H,8-19,26-29,34-35H2,1-7H3,(H-,51,52,55,56)/p+1.

What are the key properties of (17-methoxy-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-16-yl) N-[2-[[14-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-14-oxotetradecanoyl]amino]ethyl]-N-methylcarbamate?

(17-methoxy-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-16-yl) N-[2-[[14-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-14-oxotetradecanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 882.21 g/mol, XLogP of 10.48, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (17-methoxy-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-16-yl) N-[2-[[14-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-14-oxotetradecanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 169035411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).