1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid

C15H17N2O2+ — CID 3297145

IUPAC1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c1c3n2CC[NH2+]C3CCC1
InChIInChI=1S/C15H16N2O2/c18-15(19)9-4-5-13-11(8-9)10-2-1-3-12-14(10)17(13)7-6-16-12/h4-5,8,12,16H,1-3,6-7H2,(H,18,19)/p+1
InChIKeyFZKJBEGPGXLXQY-UHFFFAOYSA-O
MW257.31 g/mol
LogP1.29
Rot. Bonds1

About 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid

1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid (PubChem CID 3297145) has the molecular formula C15H17N2O2+ and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid.

Molecular Properties

Compound Name1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid
PubChem CID3297145
Molecular FormulaC15H17N2O2+
Molecular Weight257.31 g/mol
Exact Mass257.13
IUPAC Name1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c1c3n2CC[NH2+]C3CCC1
InChIInChI=1S/C15H16N2O2/c18-15(19)9-4-5-13-11(8-9)10-2-1-3-12-14(10)17(13)7-6-16-12/h4-5,8,12,16H,1-3,6-7H2,(H,18,19)/p+1
InChIKeyFZKJBEGPGXLXQY-UHFFFAOYSA-O
XLogP1.29
TPSA58.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid?
The IUPAC name of 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid (CID 3297145) is 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid.
What is the SMILES notation for 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid?
The canonical SMILES for 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid is O=C(O)c1ccc2c(c1)c1c3n2CC[NH2+]C3CCC1.
What is the InChIKey of 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid?
The InChIKey is FZKJBEGPGXLXQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N2O2/c18-15(19)9-4-5-13-11(8-9)10-2-1-3-12-14(10)17(13)7-6-16-12/h4-5,8,12,16H,1-3,6-7H2,(H,18,19)/p+1.
What are the key properties of 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid?
1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-12-carboxylic acid is sourced from PubChem (CID 3297145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).