dimethylamino 1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-5-carboxylate iodide

C17H18IN3O2 — CID 155819400

IUPACdimethylamino 1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-5-carboxylate iodide
SMILESCN(C)OC(=O)c1cccc2n(C)c(-c3ccccc3)c[n+]12.[I-]
InChIInChI=1S/C17H18N3O2.HI/c1-18(2)22-17(21)14-10-7-11-16-19(3)15(12-20(14)16)13-8-5-4-6-9-13;/h4-12H,1-3H3;1H/q+1;/p-1
InChIKeyALAHMQYYQLESDR-UHFFFAOYSA-M
MW423.25 g/mol
LogP-0.93
Rot. Bonds3

About dimethylamino 1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-5-carboxylate iodide

dimethylamino 1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-5-carboxylate iodide (PubChem CID 155819400) has the molecular formula C17H18IN3O2 and a molecular weight of 423.25 g/mol. Its IUPAC name is dimethylamino 1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-5-carboxylate iodide.

Molecular Properties

Compound Namedimethylamino 1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-5-carboxylate iodide
PubChem CID155819400
Molecular FormulaC17H18IN3O2
Molecular Weight423.25 g/mol
Exact Mass423.04
IUPAC Namedimethylamino 1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-5-carboxylate iodide
SMILESCN(C)OC(=O)c1cccc2n(C)c(-c3ccccc3)c[n+]12.[I-]
InChIInChI=1S/C17H18N3O2.HI/c1-18(2)22-17(21)14-10-7-11-16-19(3)15(12-20(14)16)13-8-5-4-6-9-13;/h4-12H,1-3H3;1H/q+1;/p-1
InChIKeyALAHMQYYQLESDR-UHFFFAOYSA-M
XLogP-0.93
TPSA38.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-(5-formamido-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N,N-dimethylcarbamate
CID 46889659
(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl) N,N-dimethylcarbamate chloride
CID 146109848
[3-[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl] N,N-dimethylcarbamate chloride
CID 146109845
[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N-methylcarbamate iodide
CID 46889708
(2S)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-phenylpropanamide
CID 40518760
(2R)-N,N-dimethyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 40670366
4-[2-(1-methyl-3-phenylimidazo[1,2-a]pyridin-4-ium-2-yl)ethynyl]-N,N-diphenylaniline
CID 177414101
methyl 3-(1-phenylpyrrol-2-yl)benzoate
CID 132547671
ethyl 1-methyl-4-oxo-2,6-diphenylpyridine-3-carboxylate
CID 14075368
N-[(2-hydroxycyclopentyl)methyl]-N,1-dimethyl-5-phenylpyrrole-2-carboxamide
CID 109400408
ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 132821654
2,6-dimethyl-3,7-diphenyl-2,6-naphthyridine-1,5-dione
CID 139056191

Frequently Asked Questions

What is the IUPAC name of dimethylamino 1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-5-carboxylate iodide?
The IUPAC name of dimethylamino 1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-5-carboxylate iodide (CID 155819400) is dimethylamino 1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-5-carboxylate iodide.
What is the SMILES notation for dimethylamino 1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-5-carboxylate iodide?
The canonical SMILES for dimethylamino 1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-5-carboxylate iodide is CN(C)OC(=O)c1cccc2n(C)c(-c3ccccc3)c[n+]12.[I-].
What is the InChIKey of dimethylamino 1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-5-carboxylate iodide?
The InChIKey is ALAHMQYYQLESDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N3O2.HI/c1-18(2)22-17(21)14-10-7-11-16-19(3)15(12-20(14)16)13-8-5-4-6-9-13;/h4-12H,1-3H3;1H/q+1;/p-1.
What are the key properties of dimethylamino 1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-5-carboxylate iodide?
dimethylamino 1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-5-carboxylate iodide has a molecular weight of 423.25 g/mol, XLogP of -0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylamino 1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-5-carboxylate iodide is sourced from PubChem (CID 155819400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).