methanesulfonic acid;1-undecylpyrrolidine

C16H35NO3S — CID 175583381

IUPACmethanesulfonic acid;1-undecylpyrrolidine
SMILESCCCCCCCCCCCN1CCCC1.CS(=O)(=O)O
InChIInChI=1S/C15H31N.CH4O3S/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15-16;1-5(2,3)4/h2-15H2,1H3;1H3,(H,2,3,4)
InChIKeyPAMRVPWVJWMLSR-UHFFFAOYSA-N
MW321.53 g/mol
LogP4.12
Rot. Bonds10

About methanesulfonic acid;1-undecylpyrrolidine

methanesulfonic acid;1-undecylpyrrolidine (PubChem CID 175583381) has the molecular formula C16H35NO3S and a molecular weight of 321.53 g/mol. Its IUPAC name is methanesulfonic acid;1-undecylpyrrolidine.

Molecular Properties

Compound Namemethanesulfonic acid;1-undecylpyrrolidine
PubChem CID175583381
Molecular FormulaC16H35NO3S
Molecular Weight321.53 g/mol
Exact Mass321.23
IUPAC Namemethanesulfonic acid;1-undecylpyrrolidine
SMILESCCCCCCCCCCCN1CCCC1.CS(=O)(=O)O
InChIInChI=1S/C15H31N.CH4O3S/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15-16;1-5(2,3)4/h2-15H2,1H3;1H3,(H,2,3,4)
InChIKeyPAMRVPWVJWMLSR-UHFFFAOYSA-N
XLogP4.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 54.12
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

methanesulfonic acid;1-nonylpyrrolidine
CID 175874971
1-decylpiperidine;methanesulfonic acid
CID 175874627
1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 173043377
CID 162323144
CID 162323144
1-octadecyl-3-(3-piperidin-1-ylpropyl)urea
CID 139652296
acetic acid;1-dodecylpyrrolidine
CID 175583827
1-octylazonane
CID 20533821
1-dodecylazepane
CID 3366129
1-decylpiperidine
CID 4649960
N-(3-pyrrolidin-1-ylpropyl)heptan-1-amine
CID 43130243
acetic acid;1-nonylpiperidine
CID 175874764
1-pentyl-3-(6-piperidin-1-ylhexyl)urea
CID 58599050

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;1-undecylpyrrolidine?
The IUPAC name of methanesulfonic acid;1-undecylpyrrolidine (CID 175583381) is methanesulfonic acid;1-undecylpyrrolidine.
What is the SMILES notation for methanesulfonic acid;1-undecylpyrrolidine?
The canonical SMILES for methanesulfonic acid;1-undecylpyrrolidine is CCCCCCCCCCCN1CCCC1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;1-undecylpyrrolidine?
The InChIKey is PAMRVPWVJWMLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N.CH4O3S/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15-16;1-5(2,3)4/h2-15H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;1-undecylpyrrolidine?
methanesulfonic acid;1-undecylpyrrolidine has a molecular weight of 321.53 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1-undecylpyrrolidine is sourced from PubChem (CID 175583381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).