1-heptyl-3-methylpiperidine;methanesulfonic acid

C14H31NO3S — CID 175583555

IUPAC1-heptyl-3-methylpiperidine;methanesulfonic acid
SMILESCCCCCCCN1CCCC(C)C1.CS(=O)(=O)O
InChIInChI=1S/C13H27N.CH4O3S/c1-3-4-5-6-7-10-14-11-8-9-13(2)12-14;1-5(2,3)4/h13H,3-12H2,1-2H3;1H3,(H,2,3,4)
InChIKeyXCNBLRBKOZIENO-UHFFFAOYSA-N
MW293.47 g/mol
LogP3.19
Rot. Bonds6

About 1-heptyl-3-methylpiperidine;methanesulfonic acid

1-heptyl-3-methylpiperidine;methanesulfonic acid (PubChem CID 175583555) has the molecular formula C14H31NO3S and a molecular weight of 293.47 g/mol. Its IUPAC name is 1-heptyl-3-methylpiperidine;methanesulfonic acid.

Molecular Properties

Compound Name1-heptyl-3-methylpiperidine;methanesulfonic acid
PubChem CID175583555
Molecular FormulaC14H31NO3S
Molecular Weight293.47 g/mol
Exact Mass293.20
IUPAC Name1-heptyl-3-methylpiperidine;methanesulfonic acid
SMILESCCCCCCCN1CCCC(C)C1.CS(=O)(=O)O
InChIInChI=1S/C13H27N.CH4O3S/c1-3-4-5-6-7-10-14-11-8-9-13(2)12-14;1-5(2,3)4/h13H,3-12H2,1-2H3;1H3,(H,2,3,4)
InChIKeyXCNBLRBKOZIENO-UHFFFAOYSA-N
XLogP3.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.47
LogP ≤ 53.19
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

1-hexadecyl-3-methylpiperidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 172841939
1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid
CID 175874968
methanesulfonic acid;1-nonylpyrrolidine
CID 175874971
methanesulfonic acid;1-undecylpyrrolidine
CID 175583381
1-butyl-3-methylpiperidine;ethane
CID 143349503
1-decylpiperidine;methanesulfonic acid
CID 175874627
1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid
CID 171932138
N-ethyl-4-(3-methylpiperidin-1-yl)butan-1-amine
CID 62437965
methanesulfonic acid;3-propyl-1-undecylpyrrolidine
CID 175583715
2-(diethylsulfamoyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide
CID 95351505
1-heptyl-2-methylpyrrolidine;methanesulfonic acid
CID 175584058
2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide
CID 100701582

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-methylpiperidine;methanesulfonic acid?
The IUPAC name of 1-heptyl-3-methylpiperidine;methanesulfonic acid (CID 175583555) is 1-heptyl-3-methylpiperidine;methanesulfonic acid.
What is the SMILES notation for 1-heptyl-3-methylpiperidine;methanesulfonic acid?
The canonical SMILES for 1-heptyl-3-methylpiperidine;methanesulfonic acid is CCCCCCCN1CCCC(C)C1.CS(=O)(=O)O.
What is the InChIKey of 1-heptyl-3-methylpiperidine;methanesulfonic acid?
The InChIKey is XCNBLRBKOZIENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N.CH4O3S/c1-3-4-5-6-7-10-14-11-8-9-13(2)12-14;1-5(2,3)4/h13H,3-12H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1-heptyl-3-methylpiperidine;methanesulfonic acid?
1-heptyl-3-methylpiperidine;methanesulfonic acid has a molecular weight of 293.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-methylpiperidine;methanesulfonic acid is sourced from PubChem (CID 175583555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).