(2R)-1,4-dimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium

C17H26NO3+ — CID 6950095

IUPAC(2R)-1,4-dimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium
SMILESCOc1cc(C[C@H]2CC(C)=CC[NH+]2C)cc(OC)c1OC
InChIInChI=1S/C17H25NO3/c1-12-6-7-18(2)14(8-12)9-13-10-15(19-3)17(21-5)16(11-13)20-4/h6,10-11,14H,7-9H2,1-5H3/p+1/t14-/m1/s1
InChIKeyTZHZEVMJGGQMTC-CQSZACIVSA-O
MW292.40 g/mol
LogP1.49
Rot. Bonds5

About (2R)-1,4-dimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium

(2R)-1,4-dimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium (PubChem CID 6950095) has the molecular formula C17H26NO3+ and a molecular weight of 292.40 g/mol. Its IUPAC name is (2R)-1,4-dimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name(2R)-1,4-dimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium
PubChem CID6950095
Molecular FormulaC17H26NO3+
Molecular Weight292.40 g/mol
Exact Mass292.19
IUPAC Name(2R)-1,4-dimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium
SMILESCOc1cc(C[C@H]2CC(C)=CC[NH+]2C)cc(OC)c1OC
InChIInChI=1S/C17H25NO3/c1-12-6-7-18(2)14(8-12)9-13-10-15(19-3)17(21-5)16(11-13)20-4/h6,10-11,14H,7-9H2,1-5H3/p+1/t14-/m1/s1
InChIKeyTZHZEVMJGGQMTC-CQSZACIVSA-O
XLogP1.49
TPSA32.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,4-dimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium?
The IUPAC name of (2R)-1,4-dimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium (CID 6950095) is (2R)-1,4-dimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium.
What is the SMILES notation for (2R)-1,4-dimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium?
The canonical SMILES for (2R)-1,4-dimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium is COc1cc(C[C@H]2CC(C)=CC[NH+]2C)cc(OC)c1OC.
What is the InChIKey of (2R)-1,4-dimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium?
The InChIKey is TZHZEVMJGGQMTC-CQSZACIVSA-O. The full InChI is InChI=1S/C17H25NO3/c1-12-6-7-18(2)14(8-12)9-13-10-15(19-3)17(21-5)16(11-13)20-4/h6,10-11,14H,7-9H2,1-5H3/p+1/t14-/m1/s1.
What are the key properties of (2R)-1,4-dimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium?
(2R)-1,4-dimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium has a molecular weight of 292.40 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,4-dimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-1-ium is sourced from PubChem (CID 6950095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).