1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide

C15H21IN2O5 — CID 138705852

IUPAC1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide
SMILESCCOC(=O)CCCC(=O)OCNC(=O)c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C15H20N2O5.HI/c1-3-21-13(18)7-4-8-14(19)22-11-16-15(20)12-6-5-9-17(2)10-12;/h5-6,9-10H,3-4,7-8,11H2,1-2H3;1H
InChIKeyKGSGXTAYBZGCET-UHFFFAOYSA-N
MW436.25 g/mol
LogP-2.52
Rot. Bonds8

About 1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide

1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide (PubChem CID 138705852) has the molecular formula C15H21IN2O5 and a molecular weight of 436.25 g/mol. Its IUPAC name is 1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide.

Molecular Properties

Compound Name1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide
PubChem CID138705852
Molecular FormulaC15H21IN2O5
Molecular Weight436.25 g/mol
Exact Mass436.05
IUPAC Name1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide
SMILESCCOC(=O)CCCC(=O)OCNC(=O)c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C15H20N2O5.HI/c1-3-21-13(18)7-4-8-14(19)22-11-16-15(20)12-6-5-9-17(2)10-12;/h5-6,9-10H,3-4,7-8,11H2,1-2H3;1H
InChIKeyKGSGXTAYBZGCET-UHFFFAOYSA-N
XLogP-2.52
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 5-2.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate
CID 138705846
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222
ethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate
CID 78785631
1-methyl-N-oxidopyridin-1-ium-3-carboxamide
CID 51373503
1-methyl-N-(2-phenylethyl)pyridin-1-ium-3-carboxamide
CID 13473407
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride
CID 15035112
ethyl 6-[(4-hydroxybenzoyl)amino]hexanoate
CID 23657410
ethyl 5-phenylhex-5-enoate
CID 146276439
methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
(pyridine-3-carbonylamino)methyl butanoate
CID 138705851

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide?
The IUPAC name of 1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide (CID 138705852) is 1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide.
What is the SMILES notation for 1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide?
The canonical SMILES for 1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide is CCOC(=O)CCCC(=O)OCNC(=O)c1ccc[n+](C)c1.[I-].
What is the InChIKey of 1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide?
The InChIKey is KGSGXTAYBZGCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5.HI/c1-3-21-13(18)7-4-8-14(19)22-11-16-15(20)12-6-5-9-17(2)10-12;/h5-6,9-10H,3-4,7-8,11H2,1-2H3;1H.
What are the key properties of 1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide?
1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide has a molecular weight of 436.25 g/mol, XLogP of -2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-[[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl] pentanedioate iodide is sourced from PubChem (CID 138705852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).