carboxymethyl-dimethyl-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]azanium

C15H25N3O3+2 — CID 20671748

IUPACcarboxymethyl-dimethyl-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]azanium
SMILESCc1cc[n+](CC(=O)NCCC[N+](C)(C)CC(=O)O)cc1
InChIInChI=1S/C15H23N3O3/c1-13-5-8-17(9-6-13)11-14(19)16-7-4-10-18(2,3)12-15(20)21/h5-6,8-9H,4,7,10-12H2,1-3H3/p+2
InChIKeyKDLAUDSVJOUGND-UHFFFAOYSA-P
MW295.38 g/mol
LogP-0.05
Rot. Bonds8

About carboxymethyl-dimethyl-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]azanium

carboxymethyl-dimethyl-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]azanium (PubChem CID 20671748) has the molecular formula C15H25N3O3+2 and a molecular weight of 295.38 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]azanium
PubChem CID20671748
Molecular FormulaC15H25N3O3+2
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Namecarboxymethyl-dimethyl-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]azanium
SMILESCc1cc[n+](CC(=O)NCCC[N+](C)(C)CC(=O)O)cc1
InChIInChI=1S/C15H23N3O3/c1-13-5-8-17(9-6-13)11-14(19)16-7-4-10-18(2,3)12-15(20)21/h5-6,8-9H,4,7,10-12H2,1-3H3/p+2
InChIKeyKDLAUDSVJOUGND-UHFFFAOYSA-P
XLogP-0.05
TPSA70.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethoxypropyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827152
3-(carbamoylamino)propyl-(carboxymethyl)-dimethylazanium
CID 134504205
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963
3-[4-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]morpholin-4-ium-4-yl]propane-1-sulfonic acid
CID 20671721
carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
2-(4-phenylpyridin-1-ium-1-yl)-N-[3-[3-[[2-(4-phenylpyridin-1-ium-1-yl)acetyl]amino]propoxy]propyl]acetamide
CID 23386947
dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium
CID 156846775
N-(3-ethoxypropyl)-2-(4-phenylpyridin-1-ium-1-yl)acetamide
CID 20771800
2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide
CID 156583193
carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium
CID 53340482
N-octyl-2-pyridin-1-ium-1-ylacetamide chloride
CID 71712796
N-(3-methoxypropyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide
CID 8877383

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]azanium (CID 20671748) is carboxymethyl-dimethyl-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]azanium is Cc1cc[n+](CC(=O)NCCC[N+](C)(C)CC(=O)O)cc1.
What is the InChIKey of carboxymethyl-dimethyl-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]azanium?
The InChIKey is KDLAUDSVJOUGND-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H23N3O3/c1-13-5-8-17(9-6-13)11-14(19)16-7-4-10-18(2,3)12-15(20)21/h5-6,8-9H,4,7,10-12H2,1-3H3/p+2.
What are the key properties of carboxymethyl-dimethyl-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]azanium?
carboxymethyl-dimethyl-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]azanium has a molecular weight of 295.38 g/mol, XLogP of -0.05, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[3-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]propyl]azanium is sourced from PubChem (CID 20671748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).