(4aR,9aR)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-1-ium;hydrochloride

C12H17ClN+ — CID 86625805

IUPAC(4aR,9aR)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-1-ium;hydrochloride
SMILESCl.c1ccc2c(c1)C[C@H]1[NH2+]CCC[C@H]21
InChIInChI=1S/C12H15N.ClH/c1-2-5-10-9(4-1)8-12-11(10)6-3-7-13-12;/h1-2,4-5,11-13H,3,6-8H2;1H/p+1/t11-,12-;/m1./s1
InChIKeyDUQRDEZPCFQEJV-MNMPKAIFSA-O
MW210.73 g/mol
LogP1.47
Rot. Bonds

About (4aR,9aR)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-1-ium;hydrochloride

(4aR,9aR)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-1-ium;hydrochloride (PubChem CID 86625805) has the molecular formula C12H17ClN+ and a molecular weight of 210.73 g/mol. Its IUPAC name is (4aR,9aR)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-1-ium;hydrochloride.

Molecular Properties

Compound Name(4aR,9aR)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-1-ium;hydrochloride
PubChem CID86625805
Molecular FormulaC12H17ClN+
Molecular Weight210.73 g/mol
Exact Mass210.10
IUPAC Name(4aR,9aR)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-1-ium;hydrochloride
SMILESCl.c1ccc2c(c1)C[C@H]1[NH2+]CCC[C@H]21
InChIInChI=1S/C12H15N.ClH/c1-2-5-10-9(4-1)8-12-11(10)6-3-7-13-12;/h1-2,4-5,11-13H,3,6-8H2;1H/p+1/t11-,12-;/m1./s1
InChIKeyDUQRDEZPCFQEJV-MNMPKAIFSA-O
XLogP1.47
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.73
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze (4aR,9aR)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-1-ium;hydrochloride with MolForge

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Related Compounds

2,3,4,4a,9,9a-hexahydro-1H-fluorene
CID 519137
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CID 91488349
1,1a,6,6a-tetrahydrocyclopropa[a]indene;azane;hydrochloride
CID 67612457
(2R,4S)-4-cyclohexyl-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 118729234
2,3,4,4a,9,9a-hexahydro-1H-fluoren-1-ylmethanol
CID 70621854
1,1a,6,6a-tetrahydrocyclopropa[a]indene;azane;dihydrobromide
CID 70066114
1-cyclohex-2-en-1-yl-1,2,3,4-tetrahydronaphthalene
CID 123727569
2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
CID 22102285
1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
CID 87305684
1-[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
CID 87305683
(1S)-1-cyclopentyl-2,3-dihydro-1H-indene
CID 134946753
1,2-diiodo-2,3-dihydro-1H-indene
CID 18913557

Frequently Asked Questions

What is the IUPAC name of (4aR,9aR)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-1-ium;hydrochloride?
The IUPAC name of (4aR,9aR)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-1-ium;hydrochloride (CID 86625805) is (4aR,9aR)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-1-ium;hydrochloride.
What is the SMILES notation for (4aR,9aR)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-1-ium;hydrochloride?
The canonical SMILES for (4aR,9aR)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-1-ium;hydrochloride is Cl.c1ccc2c(c1)C[C@H]1[NH2+]CCC[C@H]21.
What is the InChIKey of (4aR,9aR)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-1-ium;hydrochloride?
The InChIKey is DUQRDEZPCFQEJV-MNMPKAIFSA-O. The full InChI is InChI=1S/C12H15N.ClH/c1-2-5-10-9(4-1)8-12-11(10)6-3-7-13-12;/h1-2,4-5,11-13H,3,6-8H2;1H/p+1/t11-,12-;/m1./s1.
What are the key properties of (4aR,9aR)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-1-ium;hydrochloride?
(4aR,9aR)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-1-ium;hydrochloride has a molecular weight of 210.73 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aR)-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridin-1-ium;hydrochloride is sourced from PubChem (CID 86625805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).