16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),4(8),15(20),16-pentaene

C20H24NO4+ — CID 24870847

IUPAC16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),4(8),15(20),16-pentaene
SMILESCOC1=C(OC)C2=C(CC1)CC1=[N+](CCC3=C1CC1=C(C3)OCO1)C2
InChIInChI=1S/C20H24NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-11H2,1-2H3/q+1
InChIKeySIIBRRANKPQCCK-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.15
Rot. Bonds2

About 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),4(8),15(20),16-pentaene

16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),4(8),15(20),16-pentaene (PubChem CID 24870847) has the molecular formula C20H24NO4+ and a molecular weight of 342.42 g/mol. Its IUPAC name is 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),4(8),15(20),16-pentaene.

Molecular Properties

Compound Name16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),4(8),15(20),16-pentaene
PubChem CID24870847
Molecular FormulaC20H24NO4+
Molecular Weight342.42 g/mol
Exact Mass342.17
IUPAC Name16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),4(8),15(20),16-pentaene
SMILESCOC1=C(OC)C2=C(CC1)CC1=[N+](CCC3=C1CC1=C(C3)OCO1)C2
InChIInChI=1S/C20H24NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-11H2,1-2H3/q+1
InChIKeySIIBRRANKPQCCK-UHFFFAOYSA-N
XLogP3.15
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.15
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-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),4(8),15(20),16-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),4(8),15(20),16-pentaene?
The IUPAC name of 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),4(8),15(20),16-pentaene (CID 24870847) is 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),4(8),15(20),16-pentaene.
What is the SMILES notation for 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),4(8),15(20),16-pentaene?
The canonical SMILES for 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),4(8),15(20),16-pentaene is COC1=C(OC)C2=C(CC1)CC1=[N+](CCC3=C1CC1=C(C3)OCO1)C2.
What is the InChIKey of 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),4(8),15(20),16-pentaene?
The InChIKey is SIIBRRANKPQCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-11H2,1-2H3/q+1.
What are the key properties of 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),4(8),15(20),16-pentaene?
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),4(8),15(20),16-pentaene has a molecular weight of 342.42 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2(10),4(8),15(20),16-pentaene is sourced from PubChem (CID 24870847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).