6,6-dichloro-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-ol

C19H14Cl2NO4+ — CID 58324137

IUPAC6,6-dichloro-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-ol
SMILESCOc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OC(Cl)(Cl)O2
InChIInChI=1S/C19H13Cl2NO4/c1-24-15-3-2-10-6-14-12-8-17-16(25-19(20,21)26-17)7-11(12)4-5-22(14)9-13(10)18(15)23/h2-3,6-9H,4-5H2,1H3/p+1
InChIKeyIUIYHRZXMXEQKM-UHFFFAOYSA-O
MW391.23 g/mol
LogP3.92
Rot. Bonds1

About 6,6-dichloro-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-ol

6,6-dichloro-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-ol (PubChem CID 58324137) has the molecular formula C19H14Cl2NO4+ and a molecular weight of 391.23 g/mol. Its IUPAC name is 6,6-dichloro-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-ol.

Molecular Properties

Compound Name6,6-dichloro-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-ol
PubChem CID58324137
Molecular FormulaC19H14Cl2NO4+
Molecular Weight391.23 g/mol
Exact Mass390.03
IUPAC Name6,6-dichloro-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-ol
SMILESCOc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OC(Cl)(Cl)O2
InChIInChI=1S/C19H13Cl2NO4/c1-24-15-3-2-10-6-14-12-8-17-16(25-19(20,21)26-17)7-11(12)4-5-22(14)9-13(10)18(15)23/h2-3,6-9H,4-5H2,1H3/p+1
InChIKeyIUIYHRZXMXEQKM-UHFFFAOYSA-O
XLogP3.92
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,6-dichloro-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-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dichloro-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-ol?
The IUPAC name of 6,6-dichloro-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-ol (CID 58324137) is 6,6-dichloro-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-ol.
What is the SMILES notation for 6,6-dichloro-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-ol?
The canonical SMILES for 6,6-dichloro-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-ol is COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OC(Cl)(Cl)O2.
What is the InChIKey of 6,6-dichloro-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-ol?
The InChIKey is IUIYHRZXMXEQKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H13Cl2NO4/c1-24-15-3-2-10-6-14-12-8-17-16(25-19(20,21)26-17)7-11(12)4-5-22(14)9-13(10)18(15)23/h2-3,6-9H,4-5H2,1H3/p+1.
What are the key properties of 6,6-dichloro-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-ol?
6,6-dichloro-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-ol has a molecular weight of 391.23 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dichloro-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-ol is sourced from PubChem (CID 58324137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).