1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium

C13H23IN+ — CID 18962258

IUPAC1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium
SMILESCCCCCC[N+]1(CC#CI)CCCC1
InChIInChI=1S/C13H23IN/c1-2-3-4-5-10-15(13-8-9-14)11-6-7-12-15/h2-7,10-13H2,1H3/q+1
InChIKeyHNPJIMDVTPGZTQ-UHFFFAOYSA-N
MW320.24 g/mol
LogP3.57
Rot. Bonds6

About 1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium

1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium (PubChem CID 18962258) has the molecular formula C13H23IN+ and a molecular weight of 320.24 g/mol. Its IUPAC name is 1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium
PubChem CID18962258
Molecular FormulaC13H23IN+
Molecular Weight320.24 g/mol
Exact Mass320.09
IUPAC Name1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium
SMILESCCCCCC[N+]1(CC#CI)CCCC1
InChIInChI=1S/C13H23IN/c1-2-3-4-5-10-15(13-8-9-14)11-6-7-12-15/h2-7,10-13H2,1H3/q+1
InChIKeyHNPJIMDVTPGZTQ-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 53.57
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-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium
CID 18962252
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-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium?
The IUPAC name of 1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium (CID 18962258) is 1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium.
What is the SMILES notation for 1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium?
The canonical SMILES for 1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium is CCCCCC[N+]1(CC#CI)CCCC1.
What is the InChIKey of 1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium?
The InChIKey is HNPJIMDVTPGZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23IN/c1-2-3-4-5-10-15(13-8-9-14)11-6-7-12-15/h2-7,10-13H2,1H3/q+1.
What are the key properties of 1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium?
1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium has a molecular weight of 320.24 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium is sourced from PubChem (CID 18962258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).