4-carboxypentan-2-yl-dimethyl-(4-methylpentan-2-yl)azanium

C14H30NO2+ — CID 122499423

IUPAC4-carboxypentan-2-yl-dimethyl-(4-methylpentan-2-yl)azanium
SMILESCC(C)CC(C)[N+](C)(C)C(C)CC(C)C(=O)O
InChIInChI=1S/C14H29NO2/c1-10(2)8-12(4)15(6,7)13(5)9-11(3)14(16)17/h10-13H,8-9H2,1-7H3/p+1
InChIKeyXMDDVOBCSGTCKG-UHFFFAOYSA-O
MW244.40 g/mol
LogP3.00
Rot. Bonds7

About 4-carboxypentan-2-yl-dimethyl-(4-methylpentan-2-yl)azanium

4-carboxypentan-2-yl-dimethyl-(4-methylpentan-2-yl)azanium (PubChem CID 122499423) has the molecular formula C14H30NO2+ and a molecular weight of 244.40 g/mol. Its IUPAC name is 4-carboxypentan-2-yl-dimethyl-(4-methylpentan-2-yl)azanium.

Molecular Properties

Compound Name4-carboxypentan-2-yl-dimethyl-(4-methylpentan-2-yl)azanium
PubChem CID122499423
Molecular FormulaC14H30NO2+
Molecular Weight244.40 g/mol
Exact Mass244.23
IUPAC Name4-carboxypentan-2-yl-dimethyl-(4-methylpentan-2-yl)azanium
SMILESCC(C)CC(C)[N+](C)(C)C(C)CC(C)C(=O)O
InChIInChI=1S/C14H29NO2/c1-10(2)8-12(4)15(6,7)13(5)9-11(3)14(16)17/h10-13H,8-9H2,1-7H3/p+1
InChIKeyXMDDVOBCSGTCKG-UHFFFAOYSA-O
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(dimethylamino)-4-methylpentanoic acid
CID 11658330
4-(Trimethylammonio)pentanoic Acid
CID 73167559
(2R)-2-(dimethylamino)-4-methylpentanoic acid
CID 21030588
Rac-(1r,3r)-3-(dimethylamino)cyclobutane-1-carboxylic acid hydrochloride
CID 90411221
N-Dimethylleucin
CID 575134
Rac-(1s,3s)-3-(pyrrolidin-1-yl)cyclobutane-1-carboxylic acid hydrochloride
CID 154878787
1,2-Dimethylpiperidine-4-carboxylic acid hydrochloride
CID 155895625
4-(Dimethylamino)-4-methylpentanoic acid hydrochloride
CID 167732809
l-leucine-N,N-diacetic acid
CID 18664113
4-(Isopropyl(methyl)amino)butanoic acid
CID 21027685
3-(Dimethylamino)cyclobutane-1-carboxylic acid
CID 68016738
2-[Bis(carboxymethyl)amino]-4-methylpentanoic acid
CID 225940

Frequently Asked Questions

What is the IUPAC name of 4-carboxypentan-2-yl-dimethyl-(4-methylpentan-2-yl)azanium?
The IUPAC name of 4-carboxypentan-2-yl-dimethyl-(4-methylpentan-2-yl)azanium (CID 122499423) is 4-carboxypentan-2-yl-dimethyl-(4-methylpentan-2-yl)azanium.
What is the SMILES notation for 4-carboxypentan-2-yl-dimethyl-(4-methylpentan-2-yl)azanium?
The canonical SMILES for 4-carboxypentan-2-yl-dimethyl-(4-methylpentan-2-yl)azanium is CC(C)CC(C)[N+](C)(C)C(C)CC(C)C(=O)O.
What is the InChIKey of 4-carboxypentan-2-yl-dimethyl-(4-methylpentan-2-yl)azanium?
The InChIKey is XMDDVOBCSGTCKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H29NO2/c1-10(2)8-12(4)15(6,7)13(5)9-11(3)14(16)17/h10-13H,8-9H2,1-7H3/p+1.
What are the key properties of 4-carboxypentan-2-yl-dimethyl-(4-methylpentan-2-yl)azanium?
4-carboxypentan-2-yl-dimethyl-(4-methylpentan-2-yl)azanium has a molecular weight of 244.40 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxypentan-2-yl-dimethyl-(4-methylpentan-2-yl)azanium is sourced from PubChem (CID 122499423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).