(4R)-4-(azepan-1-ium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium

C15H24N2+2 — CID 9168726

IUPAC(4R)-4-(azepan-1-ium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESc1ccc2c(c1)C[NH2+]C[C@@H]2[NH+]1CCCCCC1
InChIInChI=1S/C15H22N2/c1-2-6-10-17(9-5-1)15-12-16-11-13-7-3-4-8-14(13)15/h3-4,7-8,15-16H,1-2,5-6,9-12H2/p+2/t15-/m0/s1
InChIKeyCZCRVFWUEFTNSY-HNNXBMFYSA-P
MW232.37 g/mol
LogP0.26
Rot. Bonds1

About (4R)-4-(azepan-1-ium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium

(4R)-4-(azepan-1-ium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 9168726) has the molecular formula C15H24N2+2 and a molecular weight of 232.37 g/mol. Its IUPAC name is (4R)-4-(azepan-1-ium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(4R)-4-(azepan-1-ium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID9168726
Molecular FormulaC15H24N2+2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name(4R)-4-(azepan-1-ium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESc1ccc2c(c1)C[NH2+]C[C@@H]2[NH+]1CCCCCC1
InChIInChI=1S/C15H22N2/c1-2-6-10-17(9-5-1)15-12-16-11-13-7-3-4-8-14(13)15/h3-4,7-8,15-16H,1-2,5-6,9-12H2/p+2/t15-/m0/s1
InChIKeyCZCRVFWUEFTNSY-HNNXBMFYSA-P
XLogP0.26
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze (4R)-4-(azepan-1-ium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

(4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169208
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-1-ium chloride
CID 139123998
1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium
CID 6947800
(4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169906
diethyl-[(4S)-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium
CID 9168635
2,3-dihydro-1H-isoindol-2-ium;ethane;chloride
CID 159284201
9,13,16,20-tetrazoniatricyclo[20.4.0.02,7]hexacosa-1(26),2,4,6,22,24-hexaene
CID 23279411
1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium
CID 7283092
9-iodo-9,10-dihydroanthracene
CID 70258846
ethane;6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 143018675
ethane;5-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 91190032
(1R,9S,17R)-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6-triene perchlorate
CID 139057110

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(azepan-1-ium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (4R)-4-(azepan-1-ium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 9168726) is (4R)-4-(azepan-1-ium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (4R)-4-(azepan-1-ium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (4R)-4-(azepan-1-ium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium is c1ccc2c(c1)C[NH2+]C[C@@H]2[NH+]1CCCCCC1.
What is the InChIKey of (4R)-4-(azepan-1-ium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is CZCRVFWUEFTNSY-HNNXBMFYSA-P. The full InChI is InChI=1S/C15H22N2/c1-2-6-10-17(9-5-1)15-12-16-11-13-7-3-4-8-14(13)15/h3-4,7-8,15-16H,1-2,5-6,9-12H2/p+2/t15-/m0/s1.
What are the key properties of (4R)-4-(azepan-1-ium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
(4R)-4-(azepan-1-ium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 232.37 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(azepan-1-ium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 9168726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).