(7aR)-2-pentan-3-yl-4,7a-dihydro-3H-cyclopenta[c]pyridin-2-ium

C13H20N+ — CID 132990534

IUPAC(7aR)-2-pentan-3-yl-4,7a-dihydro-3H-cyclopenta[c]pyridin-2-ium
SMILESCCC(CC)[N+]1=C[C@@H]2C=CC=C2CC1
InChIInChI=1S/C13H20N/c1-3-13(4-2)14-9-8-11-6-5-7-12(11)10-14/h5-7,10,12-13H,3-4,8-9H2,1-2H3/q+1/t12-/m0/s1
InChIKeyRXXGGOCABXLTAK-LBPRGKRZSA-N
MW190.31 g/mol
LogP2.77
Rot. Bonds3

About (7aR)-2-pentan-3-yl-4,7a-dihydro-3H-cyclopenta[c]pyridin-2-ium

(7aR)-2-pentan-3-yl-4,7a-dihydro-3H-cyclopenta[c]pyridin-2-ium (PubChem CID 132990534) has the molecular formula C13H20N+ and a molecular weight of 190.31 g/mol. Its IUPAC name is (7aR)-2-pentan-3-yl-4,7a-dihydro-3H-cyclopenta[c]pyridin-2-ium.

Molecular Properties

Compound Name(7aR)-2-pentan-3-yl-4,7a-dihydro-3H-cyclopenta[c]pyridin-2-ium
PubChem CID132990534
Molecular FormulaC13H20N+
Molecular Weight190.31 g/mol
Exact Mass190.16
IUPAC Name(7aR)-2-pentan-3-yl-4,7a-dihydro-3H-cyclopenta[c]pyridin-2-ium
SMILESCCC(CC)[N+]1=C[C@@H]2C=CC=C2CC1
InChIInChI=1S/C13H20N/c1-3-13(4-2)14-9-8-11-6-5-7-12(11)10-14/h5-7,10,12-13H,3-4,8-9H2,1-2H3/q+1/t12-/m0/s1
InChIKeyRXXGGOCABXLTAK-LBPRGKRZSA-N
XLogP2.77
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.77
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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Related Compounds

5-[(2S)-1-methylpyrrolidin-2-yl]-2,5-dihydropyridine
CID 90658037
N,N-dimethyl-2-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3a,7a-dihydro-3H-indol-3-yl]ethanamine
CID 90870652
2-hexyl-4-methyl-3a,4-dihydro-1H-isoindol-2-ium
CID 123254289
7-methyl-7,7a-dihydro-3H-indole
CID 123699188
N,4,9-trimethyl-N-(4-methyl-5-methyliminopentan-2-yl)deca-3,5-dien-1-amine
CID 123797413
N-[2-(3aH-indol-3-yl)ethyl]-N-methylpropan-2-amine
CID 158084788
N-(cyclohex-3-en-1-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanimine
CID 169907236
(3aR)-1-propan-2-yl-3,3a-dihydro-2H-indol-1-ium
CID 122386249
(7aR)-2-propan-2-yl-4,7a-dihydro-3H-cyclopenta[c]pyridin-2-ium
CID 132990533
(7aR)-4,7a-dihydro-3H-cyclopenta[c]pyridine
CID 132990535
N-(cyclohexa-1,3-dien-1-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanimine
CID 166143284

Frequently Asked Questions

What is the IUPAC name of (7aR)-2-pentan-3-yl-4,7a-dihydro-3H-cyclopenta[c]pyridin-2-ium?
The IUPAC name of (7aR)-2-pentan-3-yl-4,7a-dihydro-3H-cyclopenta[c]pyridin-2-ium (CID 132990534) is (7aR)-2-pentan-3-yl-4,7a-dihydro-3H-cyclopenta[c]pyridin-2-ium.
What is the SMILES notation for (7aR)-2-pentan-3-yl-4,7a-dihydro-3H-cyclopenta[c]pyridin-2-ium?
The canonical SMILES for (7aR)-2-pentan-3-yl-4,7a-dihydro-3H-cyclopenta[c]pyridin-2-ium is CCC(CC)[N+]1=C[C@@H]2C=CC=C2CC1.
What is the InChIKey of (7aR)-2-pentan-3-yl-4,7a-dihydro-3H-cyclopenta[c]pyridin-2-ium?
The InChIKey is RXXGGOCABXLTAK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N/c1-3-13(4-2)14-9-8-11-6-5-7-12(11)10-14/h5-7,10,12-13H,3-4,8-9H2,1-2H3/q+1/t12-/m0/s1.
What are the key properties of (7aR)-2-pentan-3-yl-4,7a-dihydro-3H-cyclopenta[c]pyridin-2-ium?
(7aR)-2-pentan-3-yl-4,7a-dihydro-3H-cyclopenta[c]pyridin-2-ium has a molecular weight of 190.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-pentan-3-yl-4,7a-dihydro-3H-cyclopenta[c]pyridin-2-ium is sourced from PubChem (CID 132990534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).