(2S,3R)-2-ethyl-3-methyl-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),4,6,8-tetraene

C15H20N+ — CID 10756176

IUPAC(2S,3R)-2-ethyl-3-methyl-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),4,6,8-tetraene
SMILESCC[C@H]1[C@H](C)C=c2cccc3c2=[N+]1CCC3
InChIInChI=1S/C15H20N/c1-3-14-11(2)10-13-7-4-6-12-8-5-9-16(14)15(12)13/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3/q+1/t11-,14+/m1/s1
InChIKeyAOSDHQVSCJVSTH-RISCZKNCSA-N
MW214.33 g/mol
LogP1.33
Rot. Bonds1

About (2S,3R)-2-ethyl-3-methyl-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),4,6,8-tetraene

(2S,3R)-2-ethyl-3-methyl-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),4,6,8-tetraene (PubChem CID 10756176) has the molecular formula C15H20N+ and a molecular weight of 214.33 g/mol. Its IUPAC name is (2S,3R)-2-ethyl-3-methyl-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),4,6,8-tetraene.

Molecular Properties

Compound Name(2S,3R)-2-ethyl-3-methyl-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),4,6,8-tetraene
PubChem CID10756176
Molecular FormulaC15H20N+
Molecular Weight214.33 g/mol
Exact Mass214.16
IUPAC Name(2S,3R)-2-ethyl-3-methyl-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),4,6,8-tetraene
SMILESCC[C@H]1[C@H](C)C=c2cccc3c2=[N+]1CCC3
InChIInChI=1S/C15H20N/c1-3-14-11(2)10-13-7-4-6-12-8-5-9-16(14)15(12)13/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3/q+1/t11-,14+/m1/s1
InChIKeyAOSDHQVSCJVSTH-RISCZKNCSA-N
XLogP1.33
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-ethyl-3-methyl-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),4,6,8-tetraene?
The IUPAC name of (2S,3R)-2-ethyl-3-methyl-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),4,6,8-tetraene (CID 10756176) is (2S,3R)-2-ethyl-3-methyl-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),4,6,8-tetraene.
What is the SMILES notation for (2S,3R)-2-ethyl-3-methyl-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),4,6,8-tetraene?
The canonical SMILES for (2S,3R)-2-ethyl-3-methyl-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),4,6,8-tetraene is CC[C@H]1[C@H](C)C=c2cccc3c2=[N+]1CCC3.
What is the InChIKey of (2S,3R)-2-ethyl-3-methyl-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),4,6,8-tetraene?
The InChIKey is AOSDHQVSCJVSTH-RISCZKNCSA-N. The full InChI is InChI=1S/C15H20N/c1-3-14-11(2)10-13-7-4-6-12-8-5-9-16(14)15(12)13/h4,6-7,10-11,14H,3,5,8-9H2,1-2H3/q+1/t11-,14+/m1/s1.
What are the key properties of (2S,3R)-2-ethyl-3-methyl-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),4,6,8-tetraene?
(2S,3R)-2-ethyl-3-methyl-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),4,6,8-tetraene has a molecular weight of 214.33 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-ethyl-3-methyl-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),4,6,8-tetraene is sourced from PubChem (CID 10756176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).