1-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium

C20H37IN+ — CID 18962252

IUPAC1-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium
SMILESCCCCCCCCCCCCC[N+]1(CC#CI)CCCC1
InChIInChI=1S/C20H37IN/c1-2-3-4-5-6-7-8-9-10-11-12-17-22(20-15-16-21)18-13-14-19-22/h2-14,17-20H2,1H3/q+1
InChIKeyZPGREZVNOKUOSD-UHFFFAOYSA-N
MW418.43 g/mol
LogP6.30
Rot. Bonds13

About 1-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium

1-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium (PubChem CID 18962252) has the molecular formula C20H37IN+ and a molecular weight of 418.43 g/mol. Its IUPAC name is 1-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium
PubChem CID18962252
Molecular FormulaC20H37IN+
Molecular Weight418.43 g/mol
Exact Mass418.20
IUPAC Name1-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium
SMILESCCCCCCCCCCCCC[N+]1(CC#CI)CCCC1
InChIInChI=1S/C20H37IN/c1-2-3-4-5-6-7-8-9-10-11-12-17-22(20-15-16-21)18-13-14-19-22/h2-14,17-20H2,1H3/q+1
InChIKeyZPGREZVNOKUOSD-UHFFFAOYSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium
CID 18962258
1-octyl-1-[4-(1-octylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-1-ium dibromide
CID 175684641
4-(3-iodoprop-2-ynyl)-4-tetradecylthiomorpholin-4-ium
CID 18962256
1-hexadecyl-1-[4-(1-hexadecylpiperidin-1-ium-1-yl)but-2-ynyl]piperidin-1-ium dibromide
CID 175686221
4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium
CID 19593236
butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium
CID 19593267
1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate
CID 18962275
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372
1-dodecyl-1-pentylpyrrolidin-1-ium
CID 69392906
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium?
The IUPAC name of 1-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium (CID 18962252) is 1-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium.
What is the SMILES notation for 1-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium?
The canonical SMILES for 1-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium is CCCCCCCCCCCCC[N+]1(CC#CI)CCCC1.
What is the InChIKey of 1-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium?
The InChIKey is ZPGREZVNOKUOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37IN/c1-2-3-4-5-6-7-8-9-10-11-12-17-22(20-15-16-21)18-13-14-19-22/h2-14,17-20H2,1H3/q+1.
What are the key properties of 1-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium?
1-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium has a molecular weight of 418.43 g/mol, XLogP of 6.30, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium is sourced from PubChem (CID 18962252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).