14-chloro-16-methoxy-17-methyl-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

C20H17ClNO3+ — CID 90084380

IUPAC14-chloro-16-methoxy-17-methyl-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
SMILESCOc1c(C)ccc2cc3[n+](c(Cl)c12)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C20H17ClNO3/c1-11-3-4-13-7-15-14-9-17-16(24-10-25-17)8-12(14)5-6-22(15)20(21)18(13)19(11)23-2/h3-4,7-9H,5-6,10H2,1-2H3/q+1
InChIKeyJJUUDQWSCSFAOU-UHFFFAOYSA-N
MW354.81 g/mol
LogP4.05
Rot. Bonds1

About 14-chloro-16-methoxy-17-methyl-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

14-chloro-16-methoxy-17-methyl-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 (PubChem CID 90084380) has the molecular formula C20H17ClNO3+ and a molecular weight of 354.81 g/mol. Its IUPAC name is 14-chloro-16-methoxy-17-methyl-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.

Molecular Properties

Compound Name14-chloro-16-methoxy-17-methyl-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
PubChem CID90084380
Molecular FormulaC20H17ClNO3+
Molecular Weight354.81 g/mol
Exact Mass354.09
IUPAC Name14-chloro-16-methoxy-17-methyl-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
SMILESCOc1c(C)ccc2cc3[n+](c(Cl)c12)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C20H17ClNO3/c1-11-3-4-13-7-15-14-9-17-16(24-10-25-17)8-12(14)5-6-22(15)20(21)18(13)19(11)23-2/h3-4,7-9H,5-6,10H2,1-2H3/q+1
InChIKeyJJUUDQWSCSFAOU-UHFFFAOYSA-N
XLogP4.05
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-16-methoxy-17-methyl-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?
The IUPAC name of 14-chloro-16-methoxy-17-methyl-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 (CID 90084380) is 14-chloro-16-methoxy-17-methyl-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.
What is the SMILES notation for 14-chloro-16-methoxy-17-methyl-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?
The canonical SMILES for 14-chloro-16-methoxy-17-methyl-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 is COc1c(C)ccc2cc3[n+](c(Cl)c12)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 14-chloro-16-methoxy-17-methyl-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?
The InChIKey is JJUUDQWSCSFAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClNO3/c1-11-3-4-13-7-15-14-9-17-16(24-10-25-17)8-12(14)5-6-22(15)20(21)18(13)19(11)23-2/h3-4,7-9H,5-6,10H2,1-2H3/q+1.
What are the key properties of 14-chloro-16-methoxy-17-methyl-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?
14-chloro-16-methoxy-17-methyl-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 has a molecular weight of 354.81 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-16-methoxy-17-methyl-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 is sourced from PubChem (CID 90084380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).