17-methoxy-19-(morpholin-4-ylmethyl)-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 chloride

C24H25ClN2O5 — CID 86276258

IUPAC17-methoxy-19-(morpholin-4-ylmethyl)-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 chloride
SMILESCOc1cc(CN2CCOCC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C24H24N2O5.ClH/c1-28-23-9-16(12-25-4-6-29-7-5-25)17-10-20-18-11-22-21(30-14-31-22)8-15(18)2-3-26(20)13-19(17)24(23)27;/h8-11,13H,2-7,12,14H2,1H3;1H
InChIKeyXXUKYJSVBMUBSD-UHFFFAOYSA-N
MW456.93 g/mol
LogP-0.37
Rot. Bonds3

About 17-methoxy-19-(morpholin-4-ylmethyl)-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 chloride

17-methoxy-19-(morpholin-4-ylmethyl)-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 chloride (PubChem CID 86276258) has the molecular formula C24H25ClN2O5 and a molecular weight of 456.93 g/mol. Its IUPAC name is 17-methoxy-19-(morpholin-4-ylmethyl)-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 chloride.

Molecular Properties

Compound Name17-methoxy-19-(morpholin-4-ylmethyl)-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 chloride
PubChem CID86276258
Molecular FormulaC24H25ClN2O5
Molecular Weight456.93 g/mol
Exact Mass456.15
IUPAC Name17-methoxy-19-(morpholin-4-ylmethyl)-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 chloride
SMILESCOc1cc(CN2CCOCC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C24H24N2O5.ClH/c1-28-23-9-16(12-25-4-6-29-7-5-25)17-10-20-18-11-22-21(30-14-31-22)8-15(18)2-3-26(20)13-19(17)24(23)27;/h8-11,13H,2-7,12,14H2,1H3;1H
InChIKeyXXUKYJSVBMUBSD-UHFFFAOYSA-N
XLogP-0.37
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-methoxy-19-(morpholin-4-ylmethyl)-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 chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-19-(morpholin-4-ylmethyl)-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 chloride?
The IUPAC name of 17-methoxy-19-(morpholin-4-ylmethyl)-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 chloride (CID 86276258) is 17-methoxy-19-(morpholin-4-ylmethyl)-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 chloride.
What is the SMILES notation for 17-methoxy-19-(morpholin-4-ylmethyl)-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 chloride?
The canonical SMILES for 17-methoxy-19-(morpholin-4-ylmethyl)-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 chloride is COc1cc(CN2CCOCC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-].
What is the InChIKey of 17-methoxy-19-(morpholin-4-ylmethyl)-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 chloride?
The InChIKey is XXUKYJSVBMUBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5.ClH/c1-28-23-9-16(12-25-4-6-29-7-5-25)17-10-20-18-11-22-21(30-14-31-22)8-15(18)2-3-26(20)13-19(17)24(23)27;/h8-11,13H,2-7,12,14H2,1H3;1H.
What are the key properties of 17-methoxy-19-(morpholin-4-ylmethyl)-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 chloride?
17-methoxy-19-(morpholin-4-ylmethyl)-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 chloride has a molecular weight of 456.93 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-19-(morpholin-4-ylmethyl)-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 chloride is sourced from PubChem (CID 86276258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).