3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl 3,4,5-trimethoxybenzoate chloride

C22H28ClNO5 — CID 110185447

IUPAC3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl 3,4,5-trimethoxybenzoate chloride
SMILESCOc1cc(C(=O)OCCC[NH+]2CCc3ccccc3C2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C22H27NO5.ClH/c1-25-19-13-18(14-20(26-2)21(19)27-3)22(24)28-12-6-10-23-11-9-16-7-4-5-8-17(16)15-23;/h4-5,7-8,13-14H,6,9-12,15H2,1-3H3;1H
InChIKeyODZLXGYMXKVMFR-UHFFFAOYSA-N
MW421.92 g/mol
LogP-1.10
Rot. Bonds8

About 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl 3,4,5-trimethoxybenzoate chloride

3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl 3,4,5-trimethoxybenzoate chloride (PubChem CID 110185447) has the molecular formula C22H28ClNO5 and a molecular weight of 421.92 g/mol. Its IUPAC name is 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl 3,4,5-trimethoxybenzoate chloride.

Molecular Properties

Compound Name3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl 3,4,5-trimethoxybenzoate chloride
PubChem CID110185447
Molecular FormulaC22H28ClNO5
Molecular Weight421.92 g/mol
Exact Mass421.17
IUPAC Name3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl 3,4,5-trimethoxybenzoate chloride
SMILESCOc1cc(C(=O)OCCC[NH+]2CCc3ccccc3C2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C22H27NO5.ClH/c1-25-19-13-18(14-20(26-2)21(19)27-3)22(24)28-12-6-10-23-11-9-16-7-4-5-8-17(16)15-23;/h4-5,7-8,13-14H,6,9-12,15H2,1-3H3;1H
InChIKeyODZLXGYMXKVMFR-UHFFFAOYSA-N
XLogP-1.10
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride
CID 110185724
3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride
CID 110174337
methyl 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate chloride
CID 172867465
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate
CID 8013093
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride
CID 110176959
2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7439429
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride
CID 13098063
2-(pyridin-1-ium-3-carbonylamino)ethyl 3,4,5-trimethoxybenzoate chloride
CID 2830245

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl 3,4,5-trimethoxybenzoate chloride?
The IUPAC name of 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl 3,4,5-trimethoxybenzoate chloride (CID 110185447) is 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl 3,4,5-trimethoxybenzoate chloride.
What is the SMILES notation for 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl 3,4,5-trimethoxybenzoate chloride?
The canonical SMILES for 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl 3,4,5-trimethoxybenzoate chloride is COc1cc(C(=O)OCCC[NH+]2CCc3ccccc3C2)cc(OC)c1OC.[Cl-].
What is the InChIKey of 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl 3,4,5-trimethoxybenzoate chloride?
The InChIKey is ODZLXGYMXKVMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5.ClH/c1-25-19-13-18(14-20(26-2)21(19)27-3)22(24)28-12-6-10-23-11-9-16-7-4-5-8-17(16)15-23;/h4-5,7-8,13-14H,6,9-12,15H2,1-3H3;1H.
What are the key properties of 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl 3,4,5-trimethoxybenzoate chloride?
3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl 3,4,5-trimethoxybenzoate chloride has a molecular weight of 421.92 g/mol, XLogP of -1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl 3,4,5-trimethoxybenzoate chloride is sourced from PubChem (CID 110185447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).