(4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium

C16H26N2O+2 — CID 9169208

IUPAC(4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1cccc2c1[C@@H]([NH+]1CCCCCC1)C[NH2+]C2
InChIInChI=1S/C16H24N2O/c1-19-15-8-6-7-13-11-17-12-14(16(13)15)18-9-4-2-3-5-10-18/h6-8,14,17H,2-5,9-12H2,1H3/p+2/t14-/m0/s1
InChIKeyRDHXNTZYTOKWPS-AWEZNQCLSA-P
MW262.40 g/mol
LogP0.27
Rot. Bonds2

About (4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium

(4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 9169208) has the molecular formula C16H26N2O+2 and a molecular weight of 262.40 g/mol. Its IUPAC name is (4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID9169208
Molecular FormulaC16H26N2O+2
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name(4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1cccc2c1[C@@H]([NH+]1CCCCCC1)C[NH2+]C2
InChIInChI=1S/C16H24N2O/c1-19-15-8-6-7-13-11-17-12-14(16(13)15)18-9-4-2-3-5-10-18/h6-8,14,17H,2-5,9-12H2,1H3/p+2/t14-/m0/s1
InChIKeyRDHXNTZYTOKWPS-AWEZNQCLSA-P
XLogP0.27
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 9169208) is (4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium is COc1cccc2c1[C@@H]([NH+]1CCCCCC1)C[NH2+]C2.
What is the InChIKey of (4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is RDHXNTZYTOKWPS-AWEZNQCLSA-P. The full InChI is InChI=1S/C16H24N2O/c1-19-15-8-6-7-13-11-17-12-14(16(13)15)18-9-4-2-3-5-10-18/h6-8,14,17H,2-5,9-12H2,1H3/p+2/t14-/m0/s1.
What are the key properties of (4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
(4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 262.40 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 9169208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).