(4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one perchlorate

C12H20ClNO5 — CID 90479575

IUPAC(4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one perchlorate
SMILESC[C@@H]1C(=O)C=C2[C@H]1C[N+](C)(C)C[C@@H]2C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H20NO.ClHO4/c1-8-6-13(3,4)7-11-9(2)12(14)5-10(8)11;2-1(3,4)5/h5,8-9,11H,6-7H2,1-4H3;(H,2,3,4,5)/q+1;/p-1/t8-,9-,11-;/m0./s1
InChIKeyKJOXQEKYDJMFCE-GRIHUTHFSA-M
MW293.75 g/mol
LogP-3.28
Rot. Bonds

About (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one perchlorate

(4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one perchlorate (PubChem CID 90479575) has the molecular formula C12H20ClNO5 and a molecular weight of 293.75 g/mol. Its IUPAC name is (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one perchlorate.

Molecular Properties

Compound Name(4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one perchlorate
PubChem CID90479575
Molecular FormulaC12H20ClNO5
Molecular Weight293.75 g/mol
Exact Mass293.10
IUPAC Name(4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one perchlorate
SMILESC[C@@H]1C(=O)C=C2[C@H]1C[N+](C)(C)C[C@@H]2C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H20NO.ClHO4/c1-8-6-13(3,4)7-11-9(2)12(14)5-10(8)11;2-1(3,4)5/h5,8-9,11H,6-7H2,1-4H3;(H,2,3,4,5)/q+1;/p-1/t8-,9-,11-;/m0./s1
InChIKeyKJOXQEKYDJMFCE-GRIHUTHFSA-M
XLogP-3.28
TPSA109.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 5-3.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one perchlorate?
The IUPAC name of (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one perchlorate (CID 90479575) is (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one perchlorate.
What is the SMILES notation for (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one perchlorate?
The canonical SMILES for (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one perchlorate is C[C@@H]1C(=O)C=C2[C@H]1C[N+](C)(C)C[C@@H]2C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one perchlorate?
The InChIKey is KJOXQEKYDJMFCE-GRIHUTHFSA-M. The full InChI is InChI=1S/C12H20NO.ClHO4/c1-8-6-13(3,4)7-11-9(2)12(14)5-10(8)11;2-1(3,4)5/h5,8-9,11H,6-7H2,1-4H3;(H,2,3,4,5)/q+1;/p-1/t8-,9-,11-;/m0./s1.
What are the key properties of (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one perchlorate?
(4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one perchlorate has a molecular weight of 293.75 g/mol, XLogP of -3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,7aS)-2,2,4,7-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-2-ium-6-one perchlorate is sourced from PubChem (CID 90479575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).