17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-[[4-(trifluoromethoxy)phenyl]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-octaene chloride

C37H33ClF3NO5 — CID 52940614

IUPAC17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-[[4-(trifluoromethoxy)phenyl]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-octaene chloride
SMILESCOc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OCc1ccc(OC(F)(F)F)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C37H33F3NO5.ClH/c1-22(2)25-8-4-23(5-9-25)16-30-28-12-13-32(42-3)36(43-20-24-6-10-27(11-7-24)46-37(38,39)40)31(28)19-41-15-14-26-17-33-34(45-21-44-33)18-29(26)35(30)41;/h4-13,17-19,22H,14-16,20-21H2,1-3H3;1H/q+1;/p-1
InChIKeyLZJRWOVNZCQDDI-UHFFFAOYSA-M
MW664.12 g/mol
LogP5.28
Rot. Bonds8

About 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-[[4-(trifluoromethoxy)phenyl]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-octaene chloride

17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-[[4-(trifluoromethoxy)phenyl]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-octaene chloride (PubChem CID 52940614) has the molecular formula C37H33ClF3NO5 and a molecular weight of 664.12 g/mol. Its IUPAC name is 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-[[4-(trifluoromethoxy)phenyl]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-octaene chloride.

Molecular Properties

Compound Name17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-[[4-(trifluoromethoxy)phenyl]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-octaene chloride
PubChem CID52940614
Molecular FormulaC37H33ClF3NO5
Molecular Weight664.12 g/mol
Exact Mass663.20
IUPAC Name17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-[[4-(trifluoromethoxy)phenyl]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-octaene chloride
SMILESCOc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OCc1ccc(OC(F)(F)F)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C37H33F3NO5.ClH/c1-22(2)25-8-4-23(5-9-25)16-30-28-12-13-32(42-3)36(43-20-24-6-10-27(11-7-24)46-37(38,39)40)31(28)19-41-15-14-26-17-33-34(45-21-44-33)18-29(26)35(30)41;/h4-13,17-19,22H,14-16,20-21H2,1-3H3;1H/q+1;/p-1
InChIKeyLZJRWOVNZCQDDI-UHFFFAOYSA-M
XLogP5.28
TPSA50.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.12
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-[[4-(trifluoromethoxy)phenyl]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-octaene chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-[[4-(trifluoromethoxy)phenyl]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-octaene chloride?
The IUPAC name of 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-[[4-(trifluoromethoxy)phenyl]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-octaene chloride (CID 52940614) is 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-[[4-(trifluoromethoxy)phenyl]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-octaene chloride.
What is the SMILES notation for 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-[[4-(trifluoromethoxy)phenyl]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-octaene chloride?
The canonical SMILES for 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-[[4-(trifluoromethoxy)phenyl]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-octaene chloride is COc1ccc2c(Cc3ccc(C(C)C)cc3)c3[n+](cc2c1OCc1ccc(OC(F)(F)F)cc1)CCc1cc2c(cc1-3)OCO2.[Cl-].
What is the InChIKey of 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-[[4-(trifluoromethoxy)phenyl]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-octaene chloride?
The InChIKey is LZJRWOVNZCQDDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H33F3NO5.ClH/c1-22(2)25-8-4-23(5-9-25)16-30-28-12-13-32(42-3)36(43-20-24-6-10-27(11-7-24)46-37(38,39)40)31(28)19-41-15-14-26-17-33-34(45-21-44-33)18-29(26)35(30)41;/h4-13,17-19,22H,14-16,20-21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-[[4-(trifluoromethoxy)phenyl]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-octaene chloride?
17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-[[4-(trifluoromethoxy)phenyl]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-octaene chloride has a molecular weight of 664.12 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-21-[(4-propan-2-ylphenyl)methyl]-16-[[4-(trifluoromethoxy)phenyl]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-octaene chloride is sourced from PubChem (CID 52940614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).