1-heptyl-2-methylpyrrolidine;methanesulfonic acid

C13H29NO3S — CID 175584058

IUPAC1-heptyl-2-methylpyrrolidine;methanesulfonic acid
SMILESCCCCCCCN1CCCC1C.CS(=O)(=O)O
InChIInChI=1S/C12H25N.CH4O3S/c1-3-4-5-6-7-10-13-11-8-9-12(13)2;1-5(2,3)4/h12H,3-11H2,1-2H3;1H3,(H,2,3,4)
InChIKeyNLCDEHNOBRQRQN-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.95
Rot. Bonds6

About 1-heptyl-2-methylpyrrolidine;methanesulfonic acid

1-heptyl-2-methylpyrrolidine;methanesulfonic acid (PubChem CID 175584058) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-heptyl-2-methylpyrrolidine;methanesulfonic acid.

Molecular Properties

Compound Name1-heptyl-2-methylpyrrolidine;methanesulfonic acid
PubChem CID175584058
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Name1-heptyl-2-methylpyrrolidine;methanesulfonic acid
SMILESCCCCCCCN1CCCC1C.CS(=O)(=O)O
InChIInChI=1S/C12H25N.CH4O3S/c1-3-4-5-6-7-10-13-11-8-9-12(13)2;1-5(2,3)4/h12H,3-11H2,1-2H3;1H3,(H,2,3,4)
InChIKeyNLCDEHNOBRQRQN-UHFFFAOYSA-N
XLogP2.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.95
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-dodecyl-2-methylpiperidine;methanesulfonic acid
CID 175583651
2-butyl-1-dodecylpyrrolidine;methanesulfonic acid
CID 175583822
2-ethyl-1-pentylpyrrolidine;methanesulfonic acid
CID 175584157
1-ethyl-2-methylpyrrolidine;methanesulfonic acid
CID 175583828
2-methyl-1-pentylazepane
CID 134994557
1-butyl-2-methylpyrrolidine;hydrobromide
CID 174642317
1-heptyl-3-methylpiperidine;methanesulfonic acid
CID 175583555
6-[(2R)-2-methylpyrrolidin-1-yl]hexanoic acid
CID 174674444
1-nonylpyrrolidine-2-carboxylic acid
CID 43441741
4-(2-methylpyrrolidin-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonic acid
CID 175076028
CID 172742310
CID 172742310
2-ethyl-1-hexylpyrrolidine;trifluoromethanesulfonic acid
CID 175583880

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2-methylpyrrolidine;methanesulfonic acid?
The IUPAC name of 1-heptyl-2-methylpyrrolidine;methanesulfonic acid (CID 175584058) is 1-heptyl-2-methylpyrrolidine;methanesulfonic acid.
What is the SMILES notation for 1-heptyl-2-methylpyrrolidine;methanesulfonic acid?
The canonical SMILES for 1-heptyl-2-methylpyrrolidine;methanesulfonic acid is CCCCCCCN1CCCC1C.CS(=O)(=O)O.
What is the InChIKey of 1-heptyl-2-methylpyrrolidine;methanesulfonic acid?
The InChIKey is NLCDEHNOBRQRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.CH4O3S/c1-3-4-5-6-7-10-13-11-8-9-12(13)2;1-5(2,3)4/h12H,3-11H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1-heptyl-2-methylpyrrolidine;methanesulfonic acid?
1-heptyl-2-methylpyrrolidine;methanesulfonic acid has a molecular weight of 279.45 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2-methylpyrrolidine;methanesulfonic acid is sourced from PubChem (CID 175584058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).