4-(3-iodoprop-2-ynyl)-4-tetradecylthiomorpholin-4-ium

C21H39INS+ — CID 18962256

IUPAC4-(3-iodoprop-2-ynyl)-4-tetradecylthiomorpholin-4-ium
SMILESCCCCCCCCCCCCCC[N+]1(CC#CI)CCSCC1
InChIInChI=1S/C21H39INS/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23(17-14-15-22)18-20-24-21-19-23/h2-13,16-21H2,1H3/q+1
InChIKeyPMJRSMBHSTXGGZ-UHFFFAOYSA-N
MW464.52 g/mol
LogP6.65
Rot. Bonds14

About 4-(3-iodoprop-2-ynyl)-4-tetradecylthiomorpholin-4-ium

4-(3-iodoprop-2-ynyl)-4-tetradecylthiomorpholin-4-ium (PubChem CID 18962256) has the molecular formula C21H39INS+ and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-(3-iodoprop-2-ynyl)-4-tetradecylthiomorpholin-4-ium.

Molecular Properties

Compound Name4-(3-iodoprop-2-ynyl)-4-tetradecylthiomorpholin-4-ium
PubChem CID18962256
Molecular FormulaC21H39INS+
Molecular Weight464.52 g/mol
Exact Mass464.18
IUPAC Name4-(3-iodoprop-2-ynyl)-4-tetradecylthiomorpholin-4-ium
SMILESCCCCCCCCCCCCCC[N+]1(CC#CI)CCSCC1
InChIInChI=1S/C21H39INS/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23(17-14-15-22)18-20-24-21-19-23/h2-13,16-21H2,1H3/q+1
InChIKeyPMJRSMBHSTXGGZ-UHFFFAOYSA-N
XLogP6.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3-iodoprop-2-ynyl)-1-tridecylpyrrolidin-1-ium
CID 18962252
4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium
CID 19593236
4-dodecyl-4-octylthiomorpholin-4-ium
CID 172718105
4,4-dioctylthiomorpholin-4-ium
CID 172833863
butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium
CID 19593267
1-hexadecyl-1-[4-(1-hexadecylpiperidin-1-ium-1-yl)but-2-ynyl]piperidin-1-ium dibromide
CID 175686221
1-octyl-1-[4-(1-octylpyrrolidin-1-ium-1-yl)but-2-ynyl]pyrrolidin-1-ium dibromide
CID 175684641
1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate
CID 18962275
1,1-didecylaziridin-1-ium
CID 87392693
1,1-dioctylpiperidin-1-ium
CID 23148538
1-dodecyl-1-octylpiperidin-1-ium
CID 172831286

Frequently Asked Questions

What is the IUPAC name of 4-(3-iodoprop-2-ynyl)-4-tetradecylthiomorpholin-4-ium?
The IUPAC name of 4-(3-iodoprop-2-ynyl)-4-tetradecylthiomorpholin-4-ium (CID 18962256) is 4-(3-iodoprop-2-ynyl)-4-tetradecylthiomorpholin-4-ium.
What is the SMILES notation for 4-(3-iodoprop-2-ynyl)-4-tetradecylthiomorpholin-4-ium?
The canonical SMILES for 4-(3-iodoprop-2-ynyl)-4-tetradecylthiomorpholin-4-ium is CCCCCCCCCCCCCC[N+]1(CC#CI)CCSCC1.
What is the InChIKey of 4-(3-iodoprop-2-ynyl)-4-tetradecylthiomorpholin-4-ium?
The InChIKey is PMJRSMBHSTXGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39INS/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23(17-14-15-22)18-20-24-21-19-23/h2-13,16-21H2,1H3/q+1.
What are the key properties of 4-(3-iodoprop-2-ynyl)-4-tetradecylthiomorpholin-4-ium?
4-(3-iodoprop-2-ynyl)-4-tetradecylthiomorpholin-4-ium has a molecular weight of 464.52 g/mol, XLogP of 6.65, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodoprop-2-ynyl)-4-tetradecylthiomorpholin-4-ium is sourced from PubChem (CID 18962256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).