2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4,6-dihydroxy-1,3,3-trimethylindol-1-ium-5-carboxylic acid

C26H29N2O4+ — CID 59595277

IUPAC2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4,6-dihydroxy-1,3,3-trimethylindol-1-ium-5-carboxylic acid
SMILESC[N+]1=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)C(C)(C)c2c1cc(O)c(C(=O)O)c2O
InChIInChI=1S/C26H28N2O4/c1-26(2)20(27(3)18-14-19(29)21(25(31)32)24(30)22(18)26)9-8-15-12-16-6-4-10-28-11-5-7-17(13-15)23(16)28/h8-9,12-14H,4-7,10-11H2,1-3H3,(H2-,29,30,31,32)/p+1
InChIKeyLSNDITFBBJJLEM-UHFFFAOYSA-O
MW433.53 g/mol
LogP4.21
Rot. Bonds3

About 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4,6-dihydroxy-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]-4,6-dihydroxy-1,3,3-trimethylindol-1-ium-5-carboxylic acid (PubChem CID 59595277) has the molecular formula C26H29N2O4+ and a molecular weight of 433.53 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]-4,6-dihydroxy-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]-4,6-dihydroxy-1,3,3-trimethylindol-1-ium-5-carboxylic acid
PubChem CID59595277
Molecular FormulaC26H29N2O4+
Molecular Weight433.53 g/mol
Exact Mass433.21
IUPAC Name2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4,6-dihydroxy-1,3,3-trimethylindol-1-ium-5-carboxylic acid
SMILESC[N+]1=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)C(C)(C)c2c1cc(O)c(C(=O)O)c2O
InChIInChI=1S/C26H28N2O4/c1-26(2)20(27(3)18-14-19(29)21(25(31)32)24(30)22(18)26)9-8-15-12-16-6-4-10-28-11-5-7-17(13-15)23(16)28/h8-9,12-14H,4-7,10-11H2,1-3H3,(H2-,29,30,31,32)/p+1
InChIKeyLSNDITFBBJJLEM-UHFFFAOYSA-O
XLogP4.21
TPSA84.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]-4,6-dihydroxy-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]-4,6-dihydroxy-1,3,3-trimethylindol-1-ium-5-carboxylic acid (CID 59595277) is 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4,6-dihydroxy-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]-4,6-dihydroxy-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]-4,6-dihydroxy-1,3,3-trimethylindol-1-ium-5-carboxylic acid is C[N+]1=C(/C=C/c2cc3c4c(c2)CCCN4CCC3)C(C)(C)c2c1cc(O)c(C(=O)O)c2O.
What is the InChIKey of 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4,6-dihydroxy-1,3,3-trimethylindol-1-ium-5-carboxylic acid?
The InChIKey is LSNDITFBBJJLEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N2O4/c1-26(2)20(27(3)18-14-19(29)21(25(31)32)24(30)22(18)26)9-8-15-12-16-6-4-10-28-11-5-7-17(13-15)23(16)28/h8-9,12-14H,4-7,10-11H2,1-3H3,(H2-,29,30,31,32)/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]-4,6-dihydroxy-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]-4,6-dihydroxy-1,3,3-trimethylindol-1-ium-5-carboxylic acid has a molecular weight of 433.53 g/mol, XLogP of 4.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 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]-4,6-dihydroxy-1,3,3-trimethylindol-1-ium-5-carboxylic acid is sourced from PubChem (CID 59595277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).