(4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium

C16H26N2O2+2 — CID 9169906

IUPAC(4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1ccc(OC)c2c1C[NH2+]C[C@H]2[NH+]1CCCCC1
InChIInChI=1S/C16H24N2O2/c1-19-14-6-7-15(20-2)16-12(14)10-17-11-13(16)18-8-4-3-5-9-18/h6-7,13,17H,3-5,8-11H2,1-2H3/p+2/t13-/m1/s1
InChIKeyUHWMMBSEHLLKIZ-CYBMUJFWSA-P
MW278.40 g/mol
LogP-0.11
Rot. Bonds3

About (4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium

(4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 9169906) has the molecular formula C16H26N2O2+2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID9169906
Molecular FormulaC16H26N2O2+2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name(4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1ccc(OC)c2c1C[NH2+]C[C@H]2[NH+]1CCCCC1
InChIInChI=1S/C16H24N2O2/c1-19-14-6-7-15(20-2)16-12(14)10-17-11-13(16)18-8-4-3-5-9-18/h6-7,13,17H,3-5,8-11H2,1-2H3/p+2/t13-/m1/s1
InChIKeyUHWMMBSEHLLKIZ-CYBMUJFWSA-P
XLogP-0.11
TPSA39.51 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 9169906) is (4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium is COc1ccc(OC)c2c1C[NH2+]C[C@H]2[NH+]1CCCCC1.
What is the InChIKey of (4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is UHWMMBSEHLLKIZ-CYBMUJFWSA-P. The full InChI is InChI=1S/C16H24N2O2/c1-19-14-6-7-15(20-2)16-12(14)10-17-11-13(16)18-8-4-3-5-9-18/h6-7,13,17H,3-5,8-11H2,1-2H3/p+2/t13-/m1/s1.
What are the key properties of (4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium?
(4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 278.40 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 9169906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).