17-methoxy-19-[(2-propylimidazol-1-yl)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-octaen-16-ol chloride

C26H26ClN3O4 — CID 155530659

IUPAC17-methoxy-19-[(2-propylimidazol-1-yl)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-octaen-16-ol chloride
SMILESCCCc1nccn1Cc1cc(OC)c(O)c2c[n+]3c(cc12)-c1cc2c(cc1CC3)OCO2.[Cl-]
InChIInChI=1S/C26H25N3O4.ClH/c1-3-4-25-27-6-8-29(25)13-17-10-24(31-2)26(30)20-14-28-7-5-16-9-22-23(33-15-32-22)12-19(16)21(28)11-18(17)20;/h6,8-12,14H,3-5,7,13,15H2,1-2H3;1H
InChIKeyJOTFYIVLYFQXCK-UHFFFAOYSA-N
MW479.96 g/mol
LogP0.99
Rot. Bonds5

About 17-methoxy-19-[(2-propylimidazol-1-yl)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-octaen-16-ol chloride

17-methoxy-19-[(2-propylimidazol-1-yl)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-octaen-16-ol chloride (PubChem CID 155530659) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is 17-methoxy-19-[(2-propylimidazol-1-yl)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-octaen-16-ol chloride.

Molecular Properties

Compound Name17-methoxy-19-[(2-propylimidazol-1-yl)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-octaen-16-ol chloride
PubChem CID155530659
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name17-methoxy-19-[(2-propylimidazol-1-yl)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-octaen-16-ol chloride
SMILESCCCc1nccn1Cc1cc(OC)c(O)c2c[n+]3c(cc12)-c1cc2c(cc1CC3)OCO2.[Cl-]
InChIInChI=1S/C26H25N3O4.ClH/c1-3-4-25-27-6-8-29(25)13-17-10-24(31-2)26(30)20-14-28-7-5-16-9-22-23(33-15-32-22)12-19(16)21(28)11-18(17)20;/h6,8-12,14H,3-5,7,13,15H2,1-2H3;1H
InChIKeyJOTFYIVLYFQXCK-UHFFFAOYSA-N
XLogP0.99
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-19-[(2-propylimidazol-1-yl)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-octaen-16-ol chloride?
The IUPAC name of 17-methoxy-19-[(2-propylimidazol-1-yl)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-octaen-16-ol chloride (CID 155530659) is 17-methoxy-19-[(2-propylimidazol-1-yl)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-octaen-16-ol chloride.
What is the SMILES notation for 17-methoxy-19-[(2-propylimidazol-1-yl)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-octaen-16-ol chloride?
The canonical SMILES for 17-methoxy-19-[(2-propylimidazol-1-yl)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-octaen-16-ol chloride is CCCc1nccn1Cc1cc(OC)c(O)c2c[n+]3c(cc12)-c1cc2c(cc1CC3)OCO2.[Cl-].
What is the InChIKey of 17-methoxy-19-[(2-propylimidazol-1-yl)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-octaen-16-ol chloride?
The InChIKey is JOTFYIVLYFQXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4.ClH/c1-3-4-25-27-6-8-29(25)13-17-10-24(31-2)26(30)20-14-28-7-5-16-9-22-23(33-15-32-22)12-19(16)21(28)11-18(17)20;/h6,8-12,14H,3-5,7,13,15H2,1-2H3;1H.
What are the key properties of 17-methoxy-19-[(2-propylimidazol-1-yl)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-octaen-16-ol chloride?
17-methoxy-19-[(2-propylimidazol-1-yl)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-octaen-16-ol chloride has a molecular weight of 479.96 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-19-[(2-propylimidazol-1-yl)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-octaen-16-ol chloride is sourced from PubChem (CID 155530659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).