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

C21H26ClNO7 — CID 15186186

IUPAC16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol perchlorate
SMILESCCOC1(OCC)C2c3c(O)cccc3C([n+]3ccccc32)C1(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H25NO3.ClHO4/c1-5-24-21(25-6-2)18-15-11-7-8-13-22(15)19(20(21,3)4)14-10-9-12-16(23)17(14)18;2-1(3,4)5/h7-13,18-19H,5-6H2,1-4H3;(H,2,3,4,5)
InChIKeyOZCMSPATQJULLP-UHFFFAOYSA-N
MW439.89 g/mol
LogP-1.23
Rot. Bonds4

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

16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol perchlorate (PubChem CID 15186186) has the molecular formula C21H26ClNO7 and a molecular weight of 439.89 g/mol. Its IUPAC name is 16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol perchlorate.

Molecular Properties

Compound Name16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol perchlorate
PubChem CID15186186
Molecular FormulaC21H26ClNO7
Molecular Weight439.89 g/mol
Exact Mass439.14
IUPAC Name16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol perchlorate
SMILESCCOC1(OCC)C2c3c(O)cccc3C([n+]3ccccc32)C1(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H25NO3.ClHO4/c1-5-24-21(25-6-2)18-15-11-7-8-13-22(15)19(20(21,3)4)14-10-9-12-16(23)17(14)18;2-1(3,4)5/h7-13,18-19H,5-6H2,1-4H3;(H,2,3,4,5)
InChIKeyOZCMSPATQJULLP-UHFFFAOYSA-N
XLogP-1.23
TPSA134.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.89
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol perchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol perchlorate?
The IUPAC name of 16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol perchlorate (CID 15186186) is 16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol perchlorate.
What is the SMILES notation for 16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol perchlorate?
The canonical SMILES for 16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol perchlorate is CCOC1(OCC)C2c3c(O)cccc3C([n+]3ccccc32)C1(C)C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol perchlorate?
The InChIKey is OZCMSPATQJULLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3.ClHO4/c1-5-24-21(25-6-2)18-15-11-7-8-13-22(15)19(20(21,3)4)14-10-9-12-16(23)17(14)18;2-1(3,4)5/h7-13,18-19H,5-6H2,1-4H3;(H,2,3,4,5).
What are the key properties of 16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol perchlorate?
16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol perchlorate has a molecular weight of 439.89 g/mol, XLogP of -1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-diethoxy-15,15-dimethyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol perchlorate is sourced from PubChem (CID 15186186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).