(2R)-2-(azepan-1-ylmethyl)pentadecane-1-sulfonic acid

C22H45NO3S — CID 121405493

IUPAC(2R)-2-(azepan-1-ylmethyl)pentadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCC[C@H](CN1CCCCCC1)CS(=O)(=O)O
InChIInChI=1S/C22H45NO3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-22(21-27(24,25)26)20-23-18-15-12-13-16-19-23/h22H,2-21H2,1H3,(H,24,25,26)/t22-/m1/s1
InChIKeyCCOSZAWUPRRCJU-JOCHJYFZSA-N
MW403.67 g/mol
LogP6.07
Rot. Bonds16

About (2R)-2-(azepan-1-ylmethyl)pentadecane-1-sulfonic acid

(2R)-2-(azepan-1-ylmethyl)pentadecane-1-sulfonic acid (PubChem CID 121405493) has the molecular formula C22H45NO3S and a molecular weight of 403.67 g/mol. Its IUPAC name is (2R)-2-(azepan-1-ylmethyl)pentadecane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-(azepan-1-ylmethyl)pentadecane-1-sulfonic acid
PubChem CID121405493
Molecular FormulaC22H45NO3S
Molecular Weight403.67 g/mol
Exact Mass403.31
IUPAC Name(2R)-2-(azepan-1-ylmethyl)pentadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCC[C@H](CN1CCCCCC1)CS(=O)(=O)O
InChIInChI=1S/C22H45NO3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-22(21-27(24,25)26)20-23-18-15-12-13-16-19-23/h22H,2-21H2,1H3,(H,24,25,26)/t22-/m1/s1
InChIKeyCCOSZAWUPRRCJU-JOCHJYFZSA-N
XLogP6.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.67
LogP ≤ 56.07
H-Bond Donors ≤ 51
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
1-decylpiperidine;methanesulfonic acid
CID 175874627
1-(3-pentyldecyl)pyrrolidine
CID 130279619
1-(3-pentylundecyl)pyrrolidine
CID 130279564
1-(4-pentylnonyl)piperidine
CID 68557490
methanesulfonic acid;1-nonylpyrrolidine
CID 175874971
methanesulfonic acid;1-undecylpyrrolidine
CID 175583381
2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid
CID 12046466
(2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid
CID 121405439
1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 173043377
(2S)-2-methylpentadecane-1-sulfonic acid
CID 121405460
5-butyl-1-[4-(2-hexyloctyl)piperazin-1-yl]undecan-1-one
CID 170063110

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azepan-1-ylmethyl)pentadecane-1-sulfonic acid?
The IUPAC name of (2R)-2-(azepan-1-ylmethyl)pentadecane-1-sulfonic acid (CID 121405493) is (2R)-2-(azepan-1-ylmethyl)pentadecane-1-sulfonic acid.
What is the SMILES notation for (2R)-2-(azepan-1-ylmethyl)pentadecane-1-sulfonic acid?
The canonical SMILES for (2R)-2-(azepan-1-ylmethyl)pentadecane-1-sulfonic acid is CCCCCCCCCCCCC[C@H](CN1CCCCCC1)CS(=O)(=O)O.
What is the InChIKey of (2R)-2-(azepan-1-ylmethyl)pentadecane-1-sulfonic acid?
The InChIKey is CCOSZAWUPRRCJU-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H45NO3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-22(21-27(24,25)26)20-23-18-15-12-13-16-19-23/h22H,2-21H2,1H3,(H,24,25,26)/t22-/m1/s1.
What are the key properties of (2R)-2-(azepan-1-ylmethyl)pentadecane-1-sulfonic acid?
(2R)-2-(azepan-1-ylmethyl)pentadecane-1-sulfonic acid has a molecular weight of 403.67 g/mol, XLogP of 6.07, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azepan-1-ylmethyl)pentadecane-1-sulfonic acid is sourced from PubChem (CID 121405493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).