5,13-dimethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,12-diol

C18H20NO4+ — CID 7055119

IUPAC5,13-dimethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,12-diol
SMILESCOc1ccc2c(c1O)C[NH+]1Cc3c(ccc(OC)c3O)C2C1
InChIInChI=1S/C18H19NO4/c1-22-15-5-3-10-12-7-19(8-13(10)17(15)20)9-14-11(12)4-6-16(23-2)18(14)21/h3-6,12,20-21H,7-9H2,1-2H3/p+1
InChIKeyLTAZCBIGUQFXHA-UHFFFAOYSA-O
MW314.36 g/mol
LogP1.16
Rot. Bonds2

About 5,13-dimethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,12-diol

5,13-dimethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,12-diol (PubChem CID 7055119) has the molecular formula C18H20NO4+ and a molecular weight of 314.36 g/mol. Its IUPAC name is 5,13-dimethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,12-diol.

Molecular Properties

Compound Name5,13-dimethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,12-diol
PubChem CID7055119
Molecular FormulaC18H20NO4+
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name5,13-dimethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,12-diol
SMILESCOc1ccc2c(c1O)C[NH+]1Cc3c(ccc(OC)c3O)C2C1
InChIInChI=1S/C18H19NO4/c1-22-15-5-3-10-12-7-19(8-13(10)17(15)20)9-14-11(12)4-6-16(23-2)18(14)21/h3-6,12,20-21H,7-9H2,1-2H3/p+1
InChIKeyLTAZCBIGUQFXHA-UHFFFAOYSA-O
XLogP1.16
TPSA63.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,13-dimethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,12-diol?
The IUPAC name of 5,13-dimethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,12-diol (CID 7055119) is 5,13-dimethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,12-diol.
What is the SMILES notation for 5,13-dimethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,12-diol?
The canonical SMILES for 5,13-dimethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,12-diol is COc1ccc2c(c1O)C[NH+]1Cc3c(ccc(OC)c3O)C2C1.
What is the InChIKey of 5,13-dimethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,12-diol?
The InChIKey is LTAZCBIGUQFXHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19NO4/c1-22-15-5-3-10-12-7-19(8-13(10)17(15)20)9-14-11(12)4-6-16(23-2)18(14)21/h3-6,12,20-21H,7-9H2,1-2H3/p+1.
What are the key properties of 5,13-dimethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,12-diol?
5,13-dimethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,12-diol has a molecular weight of 314.36 g/mol, XLogP of 1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-dimethoxy-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,12-diol is sourced from PubChem (CID 7055119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).