[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-hydroxy-1,3,3-trimethylindol-1-ium-5-yl] formate

C26H29N2O3+ — CID 123893115

IUPAC[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-hydroxy-1,3,3-trimethylindol-1-ium-5-yl] formate
SMILESC[N+]1=C(C=Cc2cc3c4c(c2)CCCN4CCC3)C(C)(C)c2c1ccc(OC=O)c2O
InChIInChI=1S/C26H28N2O3/c1-26(2)22(27(3)20-9-10-21(31-16-29)25(30)23(20)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
InChIKeyOFNKRCJOLZGDTR-UHFFFAOYSA-O
MW417.53 g/mol
LogP4.35
Rot. Bonds4

About [2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-hydroxy-1,3,3-trimethylindol-1-ium-5-yl] formate

[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-hydroxy-1,3,3-trimethylindol-1-ium-5-yl] formate (PubChem CID 123893115) has the molecular formula C26H29N2O3+ and a molecular weight of 417.53 g/mol. Its IUPAC name is [2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-hydroxy-1,3,3-trimethylindol-1-ium-5-yl] formate.

Molecular Properties

Compound Name[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-hydroxy-1,3,3-trimethylindol-1-ium-5-yl] formate
PubChem CID123893115
Molecular FormulaC26H29N2O3+
Molecular Weight417.53 g/mol
Exact Mass417.22
IUPAC Name[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-hydroxy-1,3,3-trimethylindol-1-ium-5-yl] formate
SMILESC[N+]1=C(C=Cc2cc3c4c(c2)CCCN4CCC3)C(C)(C)c2c1ccc(OC=O)c2O
InChIInChI=1S/C26H28N2O3/c1-26(2)22(27(3)20-9-10-21(31-16-29)25(30)23(20)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
InChIKeyOFNKRCJOLZGDTR-UHFFFAOYSA-O
XLogP4.35
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-hydroxy-1,3,3-trimethylindol-1-ium-5-yl] formate?
The IUPAC name of [2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-hydroxy-1,3,3-trimethylindol-1-ium-5-yl] formate (CID 123893115) is [2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-hydroxy-1,3,3-trimethylindol-1-ium-5-yl] formate.
What is the SMILES notation for [2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-hydroxy-1,3,3-trimethylindol-1-ium-5-yl] formate?
The canonical SMILES for [2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-hydroxy-1,3,3-trimethylindol-1-ium-5-yl] formate is C[N+]1=C(C=Cc2cc3c4c(c2)CCCN4CCC3)C(C)(C)c2c1ccc(OC=O)c2O.
What is the InChIKey of [2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-hydroxy-1,3,3-trimethylindol-1-ium-5-yl] formate?
The InChIKey is OFNKRCJOLZGDTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N2O3/c1-26(2)22(27(3)20-9-10-21(31-16-29)25(30)23(20)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-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-hydroxy-1,3,3-trimethylindol-1-ium-5-yl] formate?
[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-hydroxy-1,3,3-trimethylindol-1-ium-5-yl] formate has a molecular weight of 417.53 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-4-hydroxy-1,3,3-trimethylindol-1-ium-5-yl] formate is sourced from PubChem (CID 123893115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).