[3-methyl-2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzoxazol-3-ium-6-yl] formate

C27H31N2O3+ — CID 123503585

IUPAC[3-methyl-2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzoxazol-3-ium-6-yl] formate
SMILESC[n+]1c(C=Cc2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)oc2cc(OC=O)ccc21
InChIInChI=1S/C27H31N2O3/c1-26(2)10-12-29-13-11-27(3,4)21-15-18(14-20(26)25(21)29)6-9-24-28(5)22-8-7-19(31-17-30)16-23(22)32-24/h6-9,14-17H,10-13H2,1-5H3/q+1
InChIKeyGGIPASPPBQAPCU-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.13
Rot. Bonds4

About [3-methyl-2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzoxazol-3-ium-6-yl] formate

[3-methyl-2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzoxazol-3-ium-6-yl] formate (PubChem CID 123503585) has the molecular formula C27H31N2O3+ and a molecular weight of 431.56 g/mol. Its IUPAC name is [3-methyl-2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzoxazol-3-ium-6-yl] formate.

Molecular Properties

Compound Name[3-methyl-2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzoxazol-3-ium-6-yl] formate
PubChem CID123503585
Molecular FormulaC27H31N2O3+
Molecular Weight431.56 g/mol
Exact Mass431.23
IUPAC Name[3-methyl-2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzoxazol-3-ium-6-yl] formate
SMILESC[n+]1c(C=Cc2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)oc2cc(OC=O)ccc21
InChIInChI=1S/C27H31N2O3/c1-26(2)10-12-29-13-11-27(3,4)21-15-18(14-20(26)25(21)29)6-9-24-28(5)22-8-7-19(31-17-30)16-23(22)32-24/h6-9,14-17H,10-13H2,1-5H3/q+1
InChIKeyGGIPASPPBQAPCU-UHFFFAOYSA-N
XLogP5.13
TPSA46.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.13
H-Bond Donors ≤ 50
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 [3-methyl-2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzoxazol-3-ium-6-yl] formate?
The IUPAC name of [3-methyl-2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzoxazol-3-ium-6-yl] formate (CID 123503585) is [3-methyl-2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzoxazol-3-ium-6-yl] formate.
What is the SMILES notation for [3-methyl-2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzoxazol-3-ium-6-yl] formate?
The canonical SMILES for [3-methyl-2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzoxazol-3-ium-6-yl] formate is C[n+]1c(C=Cc2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)oc2cc(OC=O)ccc21.
What is the InChIKey of [3-methyl-2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzoxazol-3-ium-6-yl] formate?
The InChIKey is GGIPASPPBQAPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2O3/c1-26(2)10-12-29-13-11-27(3,4)21-15-18(14-20(26)25(21)29)6-9-24-28(5)22-8-7-19(31-17-30)16-23(22)32-24/h6-9,14-17H,10-13H2,1-5H3/q+1.
What are the key properties of [3-methyl-2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzoxazol-3-ium-6-yl] formate?
[3-methyl-2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzoxazol-3-ium-6-yl] formate has a molecular weight of 431.56 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3-benzoxazol-3-ium-6-yl] formate is sourced from PubChem (CID 123503585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).