19-(imidazol-1-ylmethyl)-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 chloride

C23H20ClN3O4 — CID 155553515

IUPAC19-(imidazol-1-ylmethyl)-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 chloride
SMILESCOc1cc(Cn2ccnc2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C23H19N3O4.ClH/c1-28-22-7-15(10-25-5-3-24-12-25)16-8-19-17-9-21-20(29-13-30-21)6-14(17)2-4-26(19)11-18(16)23(22)27;/h3,5-9,11-12H,2,4,10,13H2,1H3;1H
InChIKeyPFOYCWMELCFXIH-UHFFFAOYSA-N
MW437.88 g/mol
LogP0.04
Rot. Bonds3

About 19-(imidazol-1-ylmethyl)-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 chloride

19-(imidazol-1-ylmethyl)-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 chloride (PubChem CID 155553515) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is 19-(imidazol-1-ylmethyl)-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 chloride.

Molecular Properties

Compound Name19-(imidazol-1-ylmethyl)-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 chloride
PubChem CID155553515
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC Name19-(imidazol-1-ylmethyl)-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 chloride
SMILESCOc1cc(Cn2ccnc2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIInChI=1S/C23H19N3O4.ClH/c1-28-22-7-15(10-25-5-3-24-12-25)16-8-19-17-9-21-20(29-13-30-21)6-14(17)2-4-26(19)11-18(16)23(22)27;/h3,5-9,11-12H,2,4,10,13H2,1H3;1H
InChIKeyPFOYCWMELCFXIH-UHFFFAOYSA-N
XLogP0.04
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 19-(imidazol-1-ylmethyl)-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 chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-(imidazol-1-ylmethyl)-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 chloride?
The IUPAC name of 19-(imidazol-1-ylmethyl)-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 chloride (CID 155553515) is 19-(imidazol-1-ylmethyl)-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 chloride.
What is the SMILES notation for 19-(imidazol-1-ylmethyl)-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 chloride?
The canonical SMILES for 19-(imidazol-1-ylmethyl)-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 chloride is COc1cc(Cn2ccnc2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-].
What is the InChIKey of 19-(imidazol-1-ylmethyl)-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 chloride?
The InChIKey is PFOYCWMELCFXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4.ClH/c1-28-22-7-15(10-25-5-3-24-12-25)16-8-19-17-9-21-20(29-13-30-21)6-14(17)2-4-26(19)11-18(16)23(22)27;/h3,5-9,11-12H,2,4,10,13H2,1H3;1H.
What are the key properties of 19-(imidazol-1-ylmethyl)-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 chloride?
19-(imidazol-1-ylmethyl)-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 chloride has a molecular weight of 437.88 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(imidazol-1-ylmethyl)-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 chloride is sourced from PubChem (CID 155553515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).