16,17-dimethoxy-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene

C23H26NO4+ — CID 89176254

IUPAC16,17-dimethoxy-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene
SMILESCCCC1c2ccc(OC)c(OC)c2C=[N+]2CCc3cc4c(cc3C12)OCO4
InChIInChI=1S/C23H26NO4/c1-4-5-16-15-6-7-19(25-2)23(26-3)18(15)12-24-9-8-14-10-20-21(28-13-27-20)11-17(14)22(16)24/h6-7,10-12,16,22H,4-5,8-9,13H2,1-3H3/q+1
InChIKeyBLOVOYYZRDCUMR-UHFFFAOYSA-N
MW380.46 g/mol
LogP4.06
Rot. Bonds4

About 16,17-dimethoxy-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene

16,17-dimethoxy-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene (PubChem CID 89176254) has the molecular formula C23H26NO4+ and a molecular weight of 380.46 g/mol. Its IUPAC name is 16,17-dimethoxy-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene.

Molecular Properties

Compound Name16,17-dimethoxy-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene
PubChem CID89176254
Molecular FormulaC23H26NO4+
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name16,17-dimethoxy-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene
SMILESCCCC1c2ccc(OC)c(OC)c2C=[N+]2CCc3cc4c(cc3C12)OCO4
InChIInChI=1S/C23H26NO4/c1-4-5-16-15-6-7-19(25-2)23(26-3)18(15)12-24-9-8-14-10-20-21(28-13-27-20)11-17(14)22(16)24/h6-7,10-12,16,22H,4-5,8-9,13H2,1-3H3/q+1
InChIKeyBLOVOYYZRDCUMR-UHFFFAOYSA-N
XLogP4.06
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.06
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-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene?
The IUPAC name of 16,17-dimethoxy-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene (CID 89176254) is 16,17-dimethoxy-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene.
What is the SMILES notation for 16,17-dimethoxy-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene?
The canonical SMILES for 16,17-dimethoxy-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene is CCCC1c2ccc(OC)c(OC)c2C=[N+]2CCc3cc4c(cc3C12)OCO4.
What is the InChIKey of 16,17-dimethoxy-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene?
The InChIKey is BLOVOYYZRDCUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26NO4/c1-4-5-16-15-6-7-19(25-2)23(26-3)18(15)12-24-9-8-14-10-20-21(28-13-27-20)11-17(14)22(16)24/h6-7,10-12,16,22H,4-5,8-9,13H2,1-3H3/q+1.
What are the key properties of 16,17-dimethoxy-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene?
16,17-dimethoxy-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene has a molecular weight of 380.46 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-21-propyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,13,15(20),16,18-heptaene is sourced from PubChem (CID 89176254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).