17-ethyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),5,7,9,11,16-hexaene-13-carboxylic acid

C20H23N2O2+ — CID 146165074

IUPAC17-ethyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),5,7,9,11,16-hexaene-13-carboxylic acid
SMILESCCC1=CC2CC(C(=O)O)C3=Nc4ccccc4C3CC[N+](=C1)C2
InChIInChI=1S/C20H22N2O2/c1-2-13-9-14-10-17(20(23)24)19-16(7-8-22(11-13)12-14)15-5-3-4-6-18(15)21-19/h3-6,9,11,14,16-17H,2,7-8,10,12H2,1H3/p+1
InChIKeyBGUYPTBKEGZUEM-UHFFFAOYSA-O
MW323.42 g/mol
LogP3.40
Rot. Bonds2

About 17-ethyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),5,7,9,11,16-hexaene-13-carboxylic acid

17-ethyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),5,7,9,11,16-hexaene-13-carboxylic acid (PubChem CID 146165074) has the molecular formula C20H23N2O2+ and a molecular weight of 323.42 g/mol. Its IUPAC name is 17-ethyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),5,7,9,11,16-hexaene-13-carboxylic acid.

Molecular Properties

Compound Name17-ethyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),5,7,9,11,16-hexaene-13-carboxylic acid
PubChem CID146165074
Molecular FormulaC20H23N2O2+
Molecular Weight323.42 g/mol
Exact Mass323.18
IUPAC Name17-ethyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),5,7,9,11,16-hexaene-13-carboxylic acid
SMILESCCC1=CC2CC(C(=O)O)C3=Nc4ccccc4C3CC[N+](=C1)C2
InChIInChI=1S/C20H22N2O2/c1-2-13-9-14-10-17(20(23)24)19-16(7-8-22(11-13)12-14)15-5-3-4-6-18(15)21-19/h3-6,9,11,14,16-17H,2,7-8,10,12H2,1H3/p+1
InChIKeyBGUYPTBKEGZUEM-UHFFFAOYSA-O
XLogP3.40
TPSA52.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-ethyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),5,7,9,11,16-hexaene-13-carboxylic acid?
The IUPAC name of 17-ethyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),5,7,9,11,16-hexaene-13-carboxylic acid (CID 146165074) is 17-ethyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),5,7,9,11,16-hexaene-13-carboxylic acid.
What is the SMILES notation for 17-ethyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),5,7,9,11,16-hexaene-13-carboxylic acid?
The canonical SMILES for 17-ethyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),5,7,9,11,16-hexaene-13-carboxylic acid is CCC1=CC2CC(C(=O)O)C3=Nc4ccccc4C3CC[N+](=C1)C2.
What is the InChIKey of 17-ethyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),5,7,9,11,16-hexaene-13-carboxylic acid?
The InChIKey is BGUYPTBKEGZUEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N2O2/c1-2-13-9-14-10-17(20(23)24)19-16(7-8-22(11-13)12-14)15-5-3-4-6-18(15)21-19/h3-6,9,11,14,16-17H,2,7-8,10,12H2,1H3/p+1.
What are the key properties of 17-ethyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),5,7,9,11,16-hexaene-13-carboxylic acid?
17-ethyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),5,7,9,11,16-hexaene-13-carboxylic acid has a molecular weight of 323.42 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),5,7,9,11,16-hexaene-13-carboxylic acid is sourced from PubChem (CID 146165074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).