2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid

C26H29N2O2+ — CID 59595218

IUPAC2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
SMILESC[N+]1=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C26H28N2O2/c1-26(2)21-16-20(25(29)30)9-10-22(21)27(3)23(26)11-8-17-14-18-6-4-12-28-13-5-7-19(15-17)24(18)28/h8-11,14-16H,4-7,12-13H2,1-3H3/p+1
InChIKeyDBNRNHSKVIRILY-UHFFFAOYSA-O
MW401.53 g/mol
LogP4.80
Rot. Bonds3

About 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid

2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid (PubChem CID 59595218) has the molecular formula C26H29N2O2+ and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
PubChem CID59595218
Molecular FormulaC26H29N2O2+
Molecular Weight401.53 g/mol
Exact Mass401.22
IUPAC Name2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
SMILESC[N+]1=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C26H28N2O2/c1-26(2)21-16-20(25(29)30)9-10-22(21)27(3)23(26)11-8-17-14-18-6-4-12-28-13-5-7-19(15-17)24(18)28/h8-11,14-16H,4-7,12-13H2,1-3H3/p+1
InChIKeyDBNRNHSKVIRILY-UHFFFAOYSA-O
XLogP4.80
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?
The IUPAC name of 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid (CID 59595218) is 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid is C[N+]1=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?
The InChIKey is DBNRNHSKVIRILY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N2O2/c1-26(2)21-16-20(25(29)30)9-10-22(21)27(3)23(26)11-8-17-14-18-6-4-12-28-13-5-7-19(15-17)24(18)28/h8-11,14-16H,4-7,12-13H2,1-3H3/p+1.
What are the key properties of 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?
2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid has a molecular weight of 401.53 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid is sourced from PubChem (CID 59595218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).