[(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate

C19H28NO2+ — CID 10380207

IUPAC[(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate
SMILESC[C@@H]1C[N+](C)(C)C[C@@H]2[C@@H](COC(=O)c3ccccc3)CC[C@H]21
InChIInChI=1S/C19H28NO2/c1-14-11-20(2,3)12-18-16(9-10-17(14)18)13-22-19(21)15-7-5-4-6-8-15/h4-8,14,16-18H,9-13H2,1-3H3/q+1/t14-,16-,17+,18-/m1/s1
InChIKeyWIZMGHKBJJVAEH-NRSFXHEJSA-N
MW302.44 g/mol
LogP3.21
Rot. Bonds3

About [(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate

[(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate (PubChem CID 10380207) has the molecular formula C19H28NO2+ and a molecular weight of 302.44 g/mol. Its IUPAC name is [(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate.

Molecular Properties

Compound Name[(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate
PubChem CID10380207
Molecular FormulaC19H28NO2+
Molecular Weight302.44 g/mol
Exact Mass302.21
IUPAC Name[(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate
SMILESC[C@@H]1C[N+](C)(C)C[C@@H]2[C@@H](COC(=O)c3ccccc3)CC[C@H]21
InChIInChI=1S/C19H28NO2/c1-14-11-20(2,3)12-18-16(9-10-17(14)18)13-22-19(21)15-7-5-4-6-8-15/h4-8,14,16-18H,9-13H2,1-3H3/q+1/t14-,16-,17+,18-/m1/s1
InChIKeyWIZMGHKBJJVAEH-NRSFXHEJSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate?
The IUPAC name of [(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate (CID 10380207) is [(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate.
What is the SMILES notation for [(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate?
The canonical SMILES for [(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate is C[C@@H]1C[N+](C)(C)C[C@@H]2[C@@H](COC(=O)c3ccccc3)CC[C@H]21.
What is the InChIKey of [(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate?
The InChIKey is WIZMGHKBJJVAEH-NRSFXHEJSA-N. The full InChI is InChI=1S/C19H28NO2/c1-14-11-20(2,3)12-18-16(9-10-17(14)18)13-22-19(21)15-7-5-4-6-8-15/h4-8,14,16-18H,9-13H2,1-3H3/q+1/t14-,16-,17+,18-/m1/s1.
What are the key properties of [(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate?
[(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate has a molecular weight of 302.44 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,7S,7aS)-2,2,4-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-7-yl]methyl benzoate is sourced from PubChem (CID 10380207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).