2-amino-4-methylsulfanylbutanoate;tetrahexylazanium

C29H62N2O2S — CID 23277407

IUPAC2-amino-4-methylsulfanylbutanoate;tetrahexylazanium
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CSCCC(N)C(=O)[O-]
InChIInChI=1S/C24H52N.C5H11NO2S/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;1-9-3-2-4(6)5(7)8/h5-24H2,1-4H3;4H,2-3,6H2,1H3,(H,7,8)/q+1;/p-1
InChIKeyQKBVRXJDXACEBU-UHFFFAOYSA-M
MW502.89 g/mol
LogP6.94
Rot. Bonds24

About 2-amino-4-methylsulfanylbutanoate;tetrahexylazanium

2-amino-4-methylsulfanylbutanoate;tetrahexylazanium (PubChem CID 23277407) has the molecular formula C29H62N2O2S and a molecular weight of 502.89 g/mol. Its IUPAC name is 2-amino-4-methylsulfanylbutanoate;tetrahexylazanium.

Molecular Properties

Compound Name2-amino-4-methylsulfanylbutanoate;tetrahexylazanium
PubChem CID23277407
Molecular FormulaC29H62N2O2S
Molecular Weight502.89 g/mol
Exact Mass502.45
IUPAC Name2-amino-4-methylsulfanylbutanoate;tetrahexylazanium
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CSCCC(N)C(=O)[O-]
InChIInChI=1S/C24H52N.C5H11NO2S/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;1-9-3-2-4(6)5(7)8/h5-24H2,1-4H3;4H,2-3,6H2,1H3,(H,7,8)/q+1;/p-1
InChIKeyQKBVRXJDXACEBU-UHFFFAOYSA-M
XLogP6.94
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.89
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(2-amino-4-methylsulfanylbutanoate);chromium(3+)
CID 71661183
disodium bis((2S)-2-amino-4-methylsulfanylbutanoate)
CID 142741182
CID 172908207
CID 172908207
2-amino-4-methylsulfanylbutanoate;hydron
CID 135373086
(2S)-2-amino-3-hydroxypropanoate;tetrabutylazanium
CID 129151381
tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139632808
(2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium
CID 162716509
(2S)-2,6-diaminohexanoate;dodecyl(trimethyl)azanium
CID 171776239
(2S)-2,4-diamino-4-oxobutanoate;tetrabutylazanium
CID 155818037
(2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid
CID 88596572
(2R)-2-amino-N,N-dihexyl-4-methylsulfanylbutanamide
CID 104907780
lithium 2-aminohexanoate
CID 162134290

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanylbutanoate;tetrahexylazanium?
The IUPAC name of 2-amino-4-methylsulfanylbutanoate;tetrahexylazanium (CID 23277407) is 2-amino-4-methylsulfanylbutanoate;tetrahexylazanium.
What is the SMILES notation for 2-amino-4-methylsulfanylbutanoate;tetrahexylazanium?
The canonical SMILES for 2-amino-4-methylsulfanylbutanoate;tetrahexylazanium is CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CSCCC(N)C(=O)[O-].
What is the InChIKey of 2-amino-4-methylsulfanylbutanoate;tetrahexylazanium?
The InChIKey is QKBVRXJDXACEBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H52N.C5H11NO2S/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;1-9-3-2-4(6)5(7)8/h5-24H2,1-4H3;4H,2-3,6H2,1H3,(H,7,8)/q+1;/p-1.
What are the key properties of 2-amino-4-methylsulfanylbutanoate;tetrahexylazanium?
2-amino-4-methylsulfanylbutanoate;tetrahexylazanium has a molecular weight of 502.89 g/mol, XLogP of 6.94, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanylbutanoate;tetrahexylazanium is sourced from PubChem (CID 23277407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).