2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate

C22H28N3O7+ — CID 156638709

IUPAC2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate
SMILESCN(C)CCOC(=O)c1ccc(NC(=O)c2ccc[n+]([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C22H27N3O7/c1-24(2)10-11-31-22(30)14-5-7-16(8-6-14)23-20(29)15-4-3-9-25(12-15)21-19(28)18(27)17(13-26)32-21/h3-9,12,17-19,21,26-28H,10-11,13H2,1-2H3/p+1/t17-,18-,19-,21-/m1/s1
InChIKeyVAQOIRALXAQXAQ-ANTGDGSKSA-O
MW446.48 g/mol
LogP-0.44
Rot. Bonds8

About 2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate

2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate (PubChem CID 156638709) has the molecular formula C22H28N3O7+ and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate
PubChem CID156638709
Molecular FormulaC22H28N3O7+
Molecular Weight446.48 g/mol
Exact Mass446.19
IUPAC Name2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate
SMILESCN(C)CCOC(=O)c1ccc(NC(=O)c2ccc[n+]([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C22H27N3O7/c1-24(2)10-11-31-22(30)14-5-7-16(8-6-14)23-20(29)15-4-3-9-25(12-15)21-19(28)18(27)17(13-26)32-21/h3-9,12,17-19,21,26-28H,10-11,13H2,1-2H3/p+1/t17-,18-,19-,21-/m1/s1
InChIKeyVAQOIRALXAQXAQ-ANTGDGSKSA-O
XLogP-0.44
TPSA132.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate (CID 156638709) is 2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate is CN(C)CCOC(=O)c1ccc(NC(=O)c2ccc[n+]([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate?
The InChIKey is VAQOIRALXAQXAQ-ANTGDGSKSA-O. The full InChI is InChI=1S/C22H27N3O7/c1-24(2)10-11-31-22(30)14-5-7-16(8-6-14)23-20(29)15-4-3-9-25(12-15)21-19(28)18(27)17(13-26)32-21/h3-9,12,17-19,21,26-28H,10-11,13H2,1-2H3/p+1/t17-,18-,19-,21-/m1/s1.
What are the key properties of 2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate?
2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate has a molecular weight of 446.48 g/mol, XLogP of -0.44, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate is sourced from PubChem (CID 156638709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).