2-(pyridin-1-ium-3-carbonylamino)ethyl 3,4,5-trimethoxybenzoate chloride

C18H21ClN2O6 — CID 2830245

IUPAC2-(pyridin-1-ium-3-carbonylamino)ethyl 3,4,5-trimethoxybenzoate chloride
SMILESCOc1cc(C(=O)OCCNC(=O)c2ccc[nH+]c2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C18H20N2O6.ClH/c1-23-14-9-13(10-15(24-2)16(14)25-3)18(22)26-8-7-20-17(21)12-5-4-6-19-11-12;/h4-6,9-11H,7-8H2,1-3H3,(H,20,21);1H
InChIKeyYLFCEULCPUINIG-UHFFFAOYSA-N
MW396.83 g/mol
LogP-1.88
Rot. Bonds8

About 2-(pyridin-1-ium-3-carbonylamino)ethyl 3,4,5-trimethoxybenzoate chloride

2-(pyridin-1-ium-3-carbonylamino)ethyl 3,4,5-trimethoxybenzoate chloride (PubChem CID 2830245) has the molecular formula C18H21ClN2O6 and a molecular weight of 396.83 g/mol. Its IUPAC name is 2-(pyridin-1-ium-3-carbonylamino)ethyl 3,4,5-trimethoxybenzoate chloride.

Molecular Properties

Compound Name2-(pyridin-1-ium-3-carbonylamino)ethyl 3,4,5-trimethoxybenzoate chloride
PubChem CID2830245
Molecular FormulaC18H21ClN2O6
Molecular Weight396.83 g/mol
Exact Mass396.11
IUPAC Name2-(pyridin-1-ium-3-carbonylamino)ethyl 3,4,5-trimethoxybenzoate chloride
SMILESCOc1cc(C(=O)OCCNC(=O)c2ccc[nH+]c2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C18H20N2O6.ClH/c1-23-14-9-13(10-15(24-2)16(14)25-3)18(22)26-8-7-20-17(21)12-5-4-6-19-11-12;/h4-6,9-11H,7-8H2,1-3H3,(H,20,21);1H
InChIKeyYLFCEULCPUINIG-UHFFFAOYSA-N
XLogP-1.88
TPSA97.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 5-1.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4,5-trimethoxybenzoyl)amino]ethyl 3-(dimethylamino)benzoate
CID 2352182
N-[3-[(3,4,5-trimethoxybenzoyl)amino]propyl]pyridine-3-carboxamide
CID 108926572
N-(4-amino-4-oxobutyl)-3,4,5-trimethoxybenzamide
CID 5235271
N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-3,4,5-trimethoxybenzamide
CID 108538120
N-(4-bromopentyl)-3,4,5-trimethoxybenzamide
CID 106131338
3,4,5-trimethoxy-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 19174588
N-[2-(2-ethylphenoxy)ethyl]-3,4,5-trimethoxybenzamide
CID 113099864
3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide
CID 113101112
N-[2-(2,3-dimethoxyphenoxy)ethyl]-3-methylbenzamide
CID 113101912
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
N-[2-(2-bromoethoxy)ethyl]-3,4,5-trimethoxybenzamide
CID 114309219

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-1-ium-3-carbonylamino)ethyl 3,4,5-trimethoxybenzoate chloride?
The IUPAC name of 2-(pyridin-1-ium-3-carbonylamino)ethyl 3,4,5-trimethoxybenzoate chloride (CID 2830245) is 2-(pyridin-1-ium-3-carbonylamino)ethyl 3,4,5-trimethoxybenzoate chloride.
What is the SMILES notation for 2-(pyridin-1-ium-3-carbonylamino)ethyl 3,4,5-trimethoxybenzoate chloride?
The canonical SMILES for 2-(pyridin-1-ium-3-carbonylamino)ethyl 3,4,5-trimethoxybenzoate chloride is COc1cc(C(=O)OCCNC(=O)c2ccc[nH+]c2)cc(OC)c1OC.[Cl-].
What is the InChIKey of 2-(pyridin-1-ium-3-carbonylamino)ethyl 3,4,5-trimethoxybenzoate chloride?
The InChIKey is YLFCEULCPUINIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6.ClH/c1-23-14-9-13(10-15(24-2)16(14)25-3)18(22)26-8-7-20-17(21)12-5-4-6-19-11-12;/h4-6,9-11H,7-8H2,1-3H3,(H,20,21);1H.
What are the key properties of 2-(pyridin-1-ium-3-carbonylamino)ethyl 3,4,5-trimethoxybenzoate chloride?
2-(pyridin-1-ium-3-carbonylamino)ethyl 3,4,5-trimethoxybenzoate chloride has a molecular weight of 396.83 g/mol, XLogP of -1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-1-ium-3-carbonylamino)ethyl 3,4,5-trimethoxybenzoate chloride is sourced from PubChem (CID 2830245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).