(2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid

C20H43NO3S — CID 121405439

IUPAC(2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCC[C@H](CNCCCC)CS(=O)(=O)O
InChIInChI=1S/C20H43NO3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-20(19-25(22,23)24)18-21-17-6-4-2/h20-21H,3-19H2,1-2H3,(H,22,23,24)/t20-/m1/s1
InChIKeyXHPGVIPEYAQNEJ-HXUWFJFHSA-N
MW377.64 g/mol
LogP5.58
Rot. Bonds19

About (2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid

(2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid (PubChem CID 121405439) has the molecular formula C20H43NO3S and a molecular weight of 377.64 g/mol. Its IUPAC name is (2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid
PubChem CID121405439
Molecular FormulaC20H43NO3S
Molecular Weight377.64 g/mol
Exact Mass377.30
IUPAC Name(2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCC[C@H](CNCCCC)CS(=O)(=O)O
InChIInChI=1S/C20H43NO3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-20(19-25(22,23)24)18-21-17-6-4-2/h20-21H,3-19H2,1-2H3,(H,22,23,24)/t20-/m1/s1
InChIKeyXHPGVIPEYAQNEJ-HXUWFJFHSA-N
XLogP5.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.64
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-decyldodecane-1-sulfonic acid
CID 152683852
3-(butylamino)-2-methylpropane-1-sulfonic acid
CID 146216449
1-[6-(2-hydroxytetradecylamino)hexylamino]tetradecan-2-ol
CID 21332395
1-(hexadecylamino)undecan-2-ol
CID 50915787
1-[7-(2-hydroxyheptylamino)heptylamino]heptan-2-ol
CID 21332422
1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol;dihydrobromide
CID 21332373
2-ethyl-N-pentylhexan-1-amine
CID 43081963
1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid)
CID 159703654
N-butyl-4-hexyldocosan-1-amine
CID 172700029
2-hexyl-N-(2-hexyldodecyl)dodecan-1-amine
CID 141299280
N,2-dipropyloctan-1-amine
CID 63497286
3-(2-tetradecyloctadecylamino)propanal
CID 54068246

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid?
The IUPAC name of (2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid (CID 121405439) is (2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid.
What is the SMILES notation for (2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid?
The canonical SMILES for (2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid is CCCCCCCCCCCCC[C@H](CNCCCC)CS(=O)(=O)O.
What is the InChIKey of (2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid?
The InChIKey is XHPGVIPEYAQNEJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H43NO3S/c1-3-5-7-8-9-10-11-12-13-14-15-16-20(19-25(22,23)24)18-21-17-6-4-2/h20-21H,3-19H2,1-2H3,(H,22,23,24)/t20-/m1/s1.
What are the key properties of (2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid?
(2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid has a molecular weight of 377.64 g/mol, XLogP of 5.58, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid is sourced from PubChem (CID 121405439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).