2-(hexanoylamino)-2-(trimethylazaniumyl)pentanoate

C14H28N2O3 — CID 87226269

IUPAC2-(hexanoylamino)-2-(trimethylazaniumyl)pentanoate
SMILESCCCCCC(=O)NC(CCC)(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C14H28N2O3/c1-6-8-9-10-12(17)15-14(11-7-2,13(18)19)16(3,4)5/h6-11H2,1-5H3,(H-,15,17,18,19)
InChIKeySLKDYWWMGDFJMG-UHFFFAOYSA-N
MW272.39 g/mol
LogP0.64
Rot. Bonds9

About 2-(hexanoylamino)-2-(trimethylazaniumyl)pentanoate

2-(hexanoylamino)-2-(trimethylazaniumyl)pentanoate (PubChem CID 87226269) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-(hexanoylamino)-2-(trimethylazaniumyl)pentanoate.

Molecular Properties

Compound Name2-(hexanoylamino)-2-(trimethylazaniumyl)pentanoate
PubChem CID87226269
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name2-(hexanoylamino)-2-(trimethylazaniumyl)pentanoate
SMILESCCCCCC(=O)NC(CCC)(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C14H28N2O3/c1-6-8-9-10-12(17)15-14(11-7-2,13(18)19)16(3,4)5/h6-11H2,1-5H3,(H-,15,17,18,19)
InChIKeySLKDYWWMGDFJMG-UHFFFAOYSA-N
XLogP0.64
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-2-(trimethylazaniumyl)tetradecanoate
CID 21252728
2-(dodecanoylamino)pentan-2-yl-hydroxy-dimethylazanium perchlorate
CID 87087554
N-(2-hydroxypropan-2-yl)heptanamide
CID 139307065
3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 171779343
N-(3-methylpentan-3-yl)hexanamide
CID 90883485
4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid
CID 102045445
N-(3-hydroxy-2-methylhexan-3-yl)octadecanamide
CID 18538189
N-(1-amino-3-hydroxyhexan-3-yl)dodecanamide
CID 87068240
N-(2-amino-3-hydroxy-2-methylhexan-3-yl)octadecanamide
CID 18521143
N-(3-amino-3-ethyl-4-hydroxyheptan-4-yl)tetradecanamide
CID 88726820
copper bis(2-(octanoylamino)acetate)
CID 88618270
N-(1-hydroxy-2-methylpropan-2-yl)dodecanamide
CID 13410459

Frequently Asked Questions

What is the IUPAC name of 2-(hexanoylamino)-2-(trimethylazaniumyl)pentanoate?
The IUPAC name of 2-(hexanoylamino)-2-(trimethylazaniumyl)pentanoate (CID 87226269) is 2-(hexanoylamino)-2-(trimethylazaniumyl)pentanoate.
What is the SMILES notation for 2-(hexanoylamino)-2-(trimethylazaniumyl)pentanoate?
The canonical SMILES for 2-(hexanoylamino)-2-(trimethylazaniumyl)pentanoate is CCCCCC(=O)NC(CCC)(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 2-(hexanoylamino)-2-(trimethylazaniumyl)pentanoate?
The InChIKey is SLKDYWWMGDFJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-6-8-9-10-12(17)15-14(11-7-2,13(18)19)16(3,4)5/h6-11H2,1-5H3,(H-,15,17,18,19).
What are the key properties of 2-(hexanoylamino)-2-(trimethylazaniumyl)pentanoate?
2-(hexanoylamino)-2-(trimethylazaniumyl)pentanoate has a molecular weight of 272.39 g/mol, XLogP of 0.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexanoylamino)-2-(trimethylazaniumyl)pentanoate is sourced from PubChem (CID 87226269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).