benzyl 4-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide

C18H21IN2O3 — CID 14750662

IUPACbenzyl 4-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide
SMILESC[n+]1cccc(C(=O)NCCCC(=O)OCc2ccccc2)c1.[I-]
InChIInChI=1S/C18H20N2O3.HI/c1-20-12-6-9-16(13-20)18(22)19-11-5-10-17(21)23-14-15-7-3-2-4-8-15;/h2-4,6-9,12-13H,5,10-11,14H2,1H3;1H
InChIKeyFANGFONSDBUWBV-UHFFFAOYSA-N
MW440.28 g/mol
LogP-1.23
Rot. Bonds7

About benzyl 4-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide

benzyl 4-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide (PubChem CID 14750662) has the molecular formula C18H21IN2O3 and a molecular weight of 440.28 g/mol. Its IUPAC name is benzyl 4-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide.

Molecular Properties

Compound Namebenzyl 4-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide
PubChem CID14750662
Molecular FormulaC18H21IN2O3
Molecular Weight440.28 g/mol
Exact Mass440.06
IUPAC Namebenzyl 4-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide
SMILESC[n+]1cccc(C(=O)NCCCC(=O)OCc2ccccc2)c1.[I-]
InChIInChI=1S/C18H20N2O3.HI/c1-20-12-6-9-16(13-20)18(22)19-11-5-10-17(21)23-14-15-7-3-2-4-8-15;/h2-4,6-9,12-13H,5,10-11,14H2,1H3;1H
InChIKeyFANGFONSDBUWBV-UHFFFAOYSA-N
XLogP-1.23
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide?
The IUPAC name of benzyl 4-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide (CID 14750662) is benzyl 4-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide.
What is the SMILES notation for benzyl 4-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide?
The canonical SMILES for benzyl 4-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide is C[n+]1cccc(C(=O)NCCCC(=O)OCc2ccccc2)c1.[I-].
What is the InChIKey of benzyl 4-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide?
The InChIKey is FANGFONSDBUWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3.HI/c1-20-12-6-9-16(13-20)18(22)19-11-5-10-17(21)23-14-15-7-3-2-4-8-15;/h2-4,6-9,12-13H,5,10-11,14H2,1H3;1H.
What are the key properties of benzyl 4-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide?
benzyl 4-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide has a molecular weight of 440.28 g/mol, XLogP of -1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide is sourced from PubChem (CID 14750662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).