16,16-diethoxy-12-methoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene

C22H28NO3+ — CID 15186257

IUPAC16,16-diethoxy-12-methoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene
SMILESCCOC1(OCC)C2c3ccc(OC)cc3C([n+]3ccccc32)C1(C)C
InChIInChI=1S/C22H28NO3/c1-6-25-22(26-7-2)19-16-12-11-15(24-5)14-17(16)20(21(22,3)4)23-13-9-8-10-18(19)23/h8-14,19-20H,6-7H2,1-5H3/q+1
InChIKeyNVFLNAMHCOOEHX-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.83
Rot. Bonds5

About 16,16-diethoxy-12-methoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene

16,16-diethoxy-12-methoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene (PubChem CID 15186257) has the molecular formula C22H28NO3+ and a molecular weight of 354.47 g/mol. Its IUPAC name is 16,16-diethoxy-12-methoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene.

Molecular Properties

Compound Name16,16-diethoxy-12-methoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene
PubChem CID15186257
Molecular FormulaC22H28NO3+
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name16,16-diethoxy-12-methoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene
SMILESCCOC1(OCC)C2c3ccc(OC)cc3C([n+]3ccccc32)C1(C)C
InChIInChI=1S/C22H28NO3/c1-6-25-22(26-7-2)19-16-12-11-15(24-5)14-17(16)20(21(22,3)4)23-13-9-8-10-18(19)23/h8-14,19-20H,6-7H2,1-5H3/q+1
InChIKeyNVFLNAMHCOOEHX-UHFFFAOYSA-N
XLogP3.83
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 16,16-diethoxy-12-methoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,16-diethoxy-12-methoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene?
The IUPAC name of 16,16-diethoxy-12-methoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene (CID 15186257) is 16,16-diethoxy-12-methoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene.
What is the SMILES notation for 16,16-diethoxy-12-methoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene?
The canonical SMILES for 16,16-diethoxy-12-methoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene is CCOC1(OCC)C2c3ccc(OC)cc3C([n+]3ccccc32)C1(C)C.
What is the InChIKey of 16,16-diethoxy-12-methoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene?
The InChIKey is NVFLNAMHCOOEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NO3/c1-6-25-22(26-7-2)19-16-12-11-15(24-5)14-17(16)20(21(22,3)4)23-13-9-8-10-18(19)23/h8-14,19-20H,6-7H2,1-5H3/q+1.
What are the key properties of 16,16-diethoxy-12-methoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene?
16,16-diethoxy-12-methoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene has a molecular weight of 354.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-diethoxy-12-methoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaene is sourced from PubChem (CID 15186257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).