16,17-dimethoxy-17-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,18,20-heptaene

C21H22NO4+ — CID 91588565

IUPAC16,17-dimethoxy-17-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,18,20-heptaene
SMILESCOC1c2c[n+]3c(cc2C=CC1(C)OC)-c1cc2c(cc1CC3)OCO2
InChIInChI=1S/C21H22NO4/c1-21(24-3)6-4-13-8-17-15-10-19-18(25-12-26-19)9-14(15)5-7-22(17)11-16(13)20(21)23-2/h4,6,8-11,20H,5,7,12H2,1-3H3/q+1
InChIKeyRHLRBSYSJKXVMS-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.05
Rot. Bonds2

About 16,17-dimethoxy-17-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,18,20-heptaene

16,17-dimethoxy-17-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,18,20-heptaene (PubChem CID 91588565) has the molecular formula C21H22NO4+ and a molecular weight of 352.41 g/mol. Its IUPAC name is 16,17-dimethoxy-17-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,18,20-heptaene.

Molecular Properties

Compound Name16,17-dimethoxy-17-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,18,20-heptaene
PubChem CID91588565
Molecular FormulaC21H22NO4+
Molecular Weight352.41 g/mol
Exact Mass352.15
IUPAC Name16,17-dimethoxy-17-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,18,20-heptaene
SMILESCOC1c2c[n+]3c(cc2C=CC1(C)OC)-c1cc2c(cc1CC3)OCO2
InChIInChI=1S/C21H22NO4/c1-21(24-3)6-4-13-8-17-15-10-19-18(25-12-26-19)9-14(15)5-7-22(17)11-16(13)20(21)23-2/h4,6,8-11,20H,5,7,12H2,1-3H3/q+1
InChIKeyRHLRBSYSJKXVMS-UHFFFAOYSA-N
XLogP3.05
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16,17-dimethoxy-17-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,18,20-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-17-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,18,20-heptaene?
The IUPAC name of 16,17-dimethoxy-17-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,18,20-heptaene (CID 91588565) is 16,17-dimethoxy-17-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,18,20-heptaene.
What is the SMILES notation for 16,17-dimethoxy-17-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,18,20-heptaene?
The canonical SMILES for 16,17-dimethoxy-17-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,18,20-heptaene is COC1c2c[n+]3c(cc2C=CC1(C)OC)-c1cc2c(cc1CC3)OCO2.
What is the InChIKey of 16,17-dimethoxy-17-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,18,20-heptaene?
The InChIKey is RHLRBSYSJKXVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO4/c1-21(24-3)6-4-13-8-17-15-10-19-18(25-12-26-19)9-14(15)5-7-22(17)11-16(13)20(21)23-2/h4,6,8-11,20H,5,7,12H2,1-3H3/q+1.
What are the key properties of 16,17-dimethoxy-17-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,18,20-heptaene?
16,17-dimethoxy-17-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,18,20-heptaene has a molecular weight of 352.41 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-17-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,18,20-heptaene is sourced from PubChem (CID 91588565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).