1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate

C13H29NO3S — CID 171571517

IUPAC1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate
SMILESCCCCCCC[NH+]1CCCC1C.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
LogP1.19
Rot. Bonds6

About 1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate

1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate (PubChem CID 171571517) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate.

Molecular Properties

Compound Name1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate
PubChem CID171571517
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Name1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate
SMILESCCCCCCC[NH+]1CCCC1C.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
XLogP1.19
TPSA61.64 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 ≤ 51.19
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-decyl-2-methylpyrrolidin-1-ium;methanesulfonate
CID 171571295
2-methyl-1-undecylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615303
2-methyl-1-nonylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615796
methanesulfonate;1-pentyl-2-propylpyrrolidin-1-ium
CID 171571169
2-methyl-1-nonylpiperidin-1-ium acetate
CID 171569648
methanesulfonate;1-octyl-2-propylpiperidin-1-ium
CID 171570241
2-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171570420
1-dodecyl-2-ethylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616190
1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate
CID 171571198
2-butyl-1-nonylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171616069
1-octyl-2-propylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615814
4-butyl-1-heptylpiperidin-1-ium;methanesulfonate
CID 171570444

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate?
The IUPAC name of 1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate (CID 171571517) is 1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate.
What is the SMILES notation for 1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate?
The canonical SMILES for 1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate is CCCCCCC[NH+]1CCCC1C.CS(=O)(=O)[O-].
What is the InChIKey of 1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate?
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-methylpyrrolidin-1-ium;methanesulfonate?
1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate has a molecular weight of 279.45 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate is sourced from PubChem (CID 171571517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).