1H-imidazol-3-ium-5-ylmethyl 3,4,5-trimethoxybenzoate chloride

C14H17ClN2O5 — CID 29065

IUPAC1H-imidazol-3-ium-5-ylmethyl 3,4,5-trimethoxybenzoate chloride
SMILESCOc1cc(C(=O)OCc2c[nH+]c[nH]2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C14H16N2O5.ClH/c1-18-11-4-9(5-12(19-2)13(11)20-3)14(17)21-7-10-6-15-8-16-10;/h4-6,8H,7H2,1-3H3,(H,15,16);1H
InChIKeyLLFHOORQLLXOOM-UHFFFAOYSA-N
MW328.75 g/mol
LogP-1.78
Rot. Bonds6

About 1H-imidazol-3-ium-5-ylmethyl 3,4,5-trimethoxybenzoate chloride

1H-imidazol-3-ium-5-ylmethyl 3,4,5-trimethoxybenzoate chloride (PubChem CID 29065) has the molecular formula C14H17ClN2O5 and a molecular weight of 328.75 g/mol. Its IUPAC name is 1H-imidazol-3-ium-5-ylmethyl 3,4,5-trimethoxybenzoate chloride.

Molecular Properties

Compound Name1H-imidazol-3-ium-5-ylmethyl 3,4,5-trimethoxybenzoate chloride
PubChem CID29065
Molecular FormulaC14H17ClN2O5
Molecular Weight328.75 g/mol
Exact Mass328.08
IUPAC Name1H-imidazol-3-ium-5-ylmethyl 3,4,5-trimethoxybenzoate chloride
SMILESCOc1cc(C(=O)OCc2c[nH+]c[nH]2)cc(OC)c1OC.[Cl-]
InChIInChI=1S/C14H16N2O5.ClH/c1-18-11-4-9(5-12(19-2)13(11)20-3)14(17)21-7-10-6-15-8-16-10;/h4-6,8H,7H2,1-3H3,(H,15,16);1H
InChIKeyLLFHOORQLLXOOM-UHFFFAOYSA-N
XLogP-1.78
TPSA83.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 5-1.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(4-Carbomethoxyphenoxy)ethyl]-1H-imidazole
CID 10014793
4-[2-(4-Ethoxycarbonylphenoxy)ethyl]-1H-imidazole
CID 10848915
methyl 4-[3-(1H-imidazol-5-yl)propoxy]benzoate
CID 10825231
[4-Methoxy-3-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 137637800
(E)-3-(1-methylimidazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90666476
(E)-3-(1H-imidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90666477
(E)-1-(3,4-dimethoxyphenyl)-3-(1H-imidazol-5-yl)prop-2-en-1-one
CID 90666472
(E)-3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90666473
3-(1H-imidazol-5-yl)-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 90666474
(E)-3-(3-methylimidazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90666475
1H-imidazol-5-ylmethyl 3,4,5-trimethoxybenzoate
CID 29066
(2-methyl-1H-imidazol-5-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 58477856

Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-3-ium-5-ylmethyl 3,4,5-trimethoxybenzoate chloride?
The IUPAC name of 1H-imidazol-3-ium-5-ylmethyl 3,4,5-trimethoxybenzoate chloride (CID 29065) is 1H-imidazol-3-ium-5-ylmethyl 3,4,5-trimethoxybenzoate chloride.
What is the SMILES notation for 1H-imidazol-3-ium-5-ylmethyl 3,4,5-trimethoxybenzoate chloride?
The canonical SMILES for 1H-imidazol-3-ium-5-ylmethyl 3,4,5-trimethoxybenzoate chloride is COc1cc(C(=O)OCc2c[nH+]c[nH]2)cc(OC)c1OC.[Cl-].
What is the InChIKey of 1H-imidazol-3-ium-5-ylmethyl 3,4,5-trimethoxybenzoate chloride?
The InChIKey is LLFHOORQLLXOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5.ClH/c1-18-11-4-9(5-12(19-2)13(11)20-3)14(17)21-7-10-6-15-8-16-10;/h4-6,8H,7H2,1-3H3,(H,15,16);1H.
What are the key properties of 1H-imidazol-3-ium-5-ylmethyl 3,4,5-trimethoxybenzoate chloride?
1H-imidazol-3-ium-5-ylmethyl 3,4,5-trimethoxybenzoate chloride has a molecular weight of 328.75 g/mol, XLogP of -1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-3-ium-5-ylmethyl 3,4,5-trimethoxybenzoate chloride is sourced from PubChem (CID 29065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).