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

C13H29NO3S — CID 171569555

IUPAC1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate
SMILESCCCCCCC[N+]1(C)CCCC1.CS(=O)(=O)[O-]
InChIInChI=1S/C12H26N.CH4O3S/c1-3-4-5-6-7-10-13(2)11-8-9-12-13;1-5(2,3)4/h3-12H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyZTNQNXVCHJMOSQ-UHFFFAOYSA-M
MW279.45 g/mol
LogP2.36
Rot. Bonds6

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

1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate (PubChem CID 171569555) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate.

Molecular Properties

Compound Name1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate
PubChem CID171569555
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Name1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate
SMILESCCCCCCC[N+]1(C)CCCC1.CS(=O)(=O)[O-]
InChIInChI=1S/C12H26N.CH4O3S/c1-3-4-5-6-7-10-13(2)11-8-9-12-13;1-5(2,3)4/h3-12H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyZTNQNXVCHJMOSQ-UHFFFAOYSA-M
XLogP2.36
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 86213059
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615535
bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate
CID 140689442
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
1-heptyl-1-methylpyrrolidin-1-ium acetate
CID 171569618
1-methyl-1-undecylpyrrolidin-1-ium cyanide
CID 171570218
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-1-methylpyrrolidin-1-ium)
CID 173104248
1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate
CID 171570745
1-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171571230
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate?
The IUPAC name of 1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate (CID 171569555) is 1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate.
What is the SMILES notation for 1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate?
The canonical SMILES for 1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate is CCCCCCC[N+]1(C)CCCC1.CS(=O)(=O)[O-].
What is the InChIKey of 1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate?
The InChIKey is ZTNQNXVCHJMOSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26N.CH4O3S/c1-3-4-5-6-7-10-13(2)11-8-9-12-13;1-5(2,3)4/h3-12H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate?
1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate has a molecular weight of 279.45 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate is sourced from PubChem (CID 171569555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).