(4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium

C16H26N2O3+2 — CID 9170031

IUPAC(4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1cc2c(c(OC)c1OC)C[NH2+]C[C@H]2[NH+]1CCCC1
InChIInChI=1S/C16H24N2O3/c1-19-14-8-11-12(15(20-2)16(14)21-3)9-17-10-13(11)18-6-4-5-7-18/h8,13,17H,4-7,9-10H2,1-3H3/p+2/t13-/m1/s1
InChIKeyDYZQMRYVTIJDOQ-CYBMUJFWSA-P
MW294.39 g/mol
LogP-0.49
Rot. Bonds4

About (4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium

(4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 9170031) has the molecular formula C16H26N2O3+2 and a molecular weight of 294.39 g/mol. Its IUPAC name is (4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID9170031
Molecular FormulaC16H26N2O3+2
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name(4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1cc2c(c(OC)c1OC)C[NH2+]C[C@H]2[NH+]1CCCC1
InChIInChI=1S/C16H24N2O3/c1-19-14-8-11-12(15(20-2)16(14)21-3)9-17-10-13(11)18-6-4-5-7-18/h8,13,17H,4-7,9-10H2,1-3H3/p+2/t13-/m1/s1
InChIKeyDYZQMRYVTIJDOQ-CYBMUJFWSA-P
XLogP-0.49
TPSA48.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 9170031) is (4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium is COc1cc2c(c(OC)c1OC)C[NH2+]C[C@H]2[NH+]1CCCC1.
What is the InChIKey of (4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is DYZQMRYVTIJDOQ-CYBMUJFWSA-P. The full InChI is InChI=1S/C16H24N2O3/c1-19-14-8-11-12(15(20-2)16(14)21-3)9-17-10-13(11)18-6-4-5-7-18/h8,13,17H,4-7,9-10H2,1-3H3/p+2/t13-/m1/s1.
What are the key properties of (4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium?
(4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 294.39 g/mol, XLogP of -0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 9170031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).