3-[2-(dimethylamino)-1,3,4-trimethyl-1,3-diazinan-1-ium-1-yl]propanoic acid

C12H26N3O2+ — CID 87459560

IUPAC3-[2-(dimethylamino)-1,3,4-trimethyl-1,3-diazinan-1-ium-1-yl]propanoic acid
SMILESCC1CC[N+](C)(CCC(=O)O)C(N(C)C)N1C
InChIInChI=1S/C12H25N3O2/c1-10-6-8-15(5,9-7-11(16)17)12(13(2)3)14(10)4/h10,12H,6-9H2,1-5H3/p+1
InChIKeyDZGBSOKUJDNGGZ-UHFFFAOYSA-O
MW244.36 g/mol
LogP0.48
Rot. Bonds4

About 3-[2-(dimethylamino)-1,3,4-trimethyl-1,3-diazinan-1-ium-1-yl]propanoic acid

3-[2-(dimethylamino)-1,3,4-trimethyl-1,3-diazinan-1-ium-1-yl]propanoic acid (PubChem CID 87459560) has the molecular formula C12H26N3O2+ and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-1,3,4-trimethyl-1,3-diazinan-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)-1,3,4-trimethyl-1,3-diazinan-1-ium-1-yl]propanoic acid
PubChem CID87459560
Molecular FormulaC12H26N3O2+
Molecular Weight244.36 g/mol
Exact Mass244.20
IUPAC Name3-[2-(dimethylamino)-1,3,4-trimethyl-1,3-diazinan-1-ium-1-yl]propanoic acid
SMILESCC1CC[N+](C)(CCC(=O)O)C(N(C)C)N1C
InChIInChI=1S/C12H25N3O2/c1-10-6-8-15(5,9-7-11(16)17)12(13(2)3)14(10)4/h10,12H,6-9H2,1-5H3/p+1
InChIKeyDZGBSOKUJDNGGZ-UHFFFAOYSA-O
XLogP0.48
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S,6R)-1,2,6-trimethylpiperidin-4-yl]propanoic acid
CID 83908252
3-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]propanoic acid
CID 83831530
3-[2-(dimethylamino)-1,3,4-trimethyl-1,3-diazinan-5-yl]propanoic acid
CID 91329504
3-[(1,2-dimethylpiperidin-4-yl)-methylamino]propanoic acid
CID 79670643
5-cyclobutyl-5-(dimethylamino)pentanoic acid
CID 116907953
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentanoic acid
CID 28972400
4-[(2,6-dimethylpiperidine-1-carbonyl)-methylamino]butanoic acid
CID 43329817
4-methyl-6-(2-methylazetidin-1-yl)hexanoic acid
CID 79695733
N-cyclohexyl-N-methylcyclohexanamine;hexanedioic acid
CID 70625667
3-(3,5-dimethylmorpholin-4-yl)propanoic acid
CID 130723186
4-(dimethylhydrazinylidene)butanoic acid
CID 91543570
1,2-dimethylaziridine;propanoic acid
CID 175486579

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-1,3,4-trimethyl-1,3-diazinan-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[2-(dimethylamino)-1,3,4-trimethyl-1,3-diazinan-1-ium-1-yl]propanoic acid (CID 87459560) is 3-[2-(dimethylamino)-1,3,4-trimethyl-1,3-diazinan-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)-1,3,4-trimethyl-1,3-diazinan-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(dimethylamino)-1,3,4-trimethyl-1,3-diazinan-1-ium-1-yl]propanoic acid is CC1CC[N+](C)(CCC(=O)O)C(N(C)C)N1C.
What is the InChIKey of 3-[2-(dimethylamino)-1,3,4-trimethyl-1,3-diazinan-1-ium-1-yl]propanoic acid?
The InChIKey is DZGBSOKUJDNGGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H25N3O2/c1-10-6-8-15(5,9-7-11(16)17)12(13(2)3)14(10)4/h10,12H,6-9H2,1-5H3/p+1.
What are the key properties of 3-[2-(dimethylamino)-1,3,4-trimethyl-1,3-diazinan-1-ium-1-yl]propanoic acid?
3-[2-(dimethylamino)-1,3,4-trimethyl-1,3-diazinan-1-ium-1-yl]propanoic acid has a molecular weight of 244.36 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-1,3,4-trimethyl-1,3-diazinan-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 87459560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).