benzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium

C28H44INO3S — CID 18962236

IUPACbenzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium
SMILESCCCCCCCCCCCCCC[N+]1(CC#CI)CC=CCC1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C22H39IN.C6H6O3S/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-24(22-17-18-23)20-15-13-16-21-24;7-10(8,9)6-4-2-1-3-5-6/h13,15H,2-12,14,16,19-22H2,1H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyWHKPTMDSZODDSV-UHFFFAOYSA-M
MW601.64 g/mol
LogP7.45
Rot. Bonds15

About benzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium

benzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium (PubChem CID 18962236) has the molecular formula C28H44INO3S and a molecular weight of 601.64 g/mol. Its IUPAC name is benzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium.

Molecular Properties

Compound Namebenzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium
PubChem CID18962236
Molecular FormulaC28H44INO3S
Molecular Weight601.64 g/mol
Exact Mass601.21
IUPAC Namebenzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium
SMILESCCCCCCCCCCCCCC[N+]1(CC#CI)CC=CCC1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C22H39IN.C6H6O3S/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-24(22-17-18-23)20-15-13-16-21-24;7-10(8,9)6-4-2-1-3-5-6/h13,15H,2-12,14,16,19-22H2,1H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyWHKPTMDSZODDSV-UHFFFAOYSA-M
XLogP7.45
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.64
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate
CID 18962275
sodium;benzenesulfonate;dodecane
CID 23720024
9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate
CID 18962253
butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium
CID 19593267
1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium
CID 18962258
1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate
CID 18962308
4-(3-iodoprop-2-ynyl)-4-tetradecylthiomorpholin-4-ium
CID 18962256
4-(3-iodoprop-2-ynyl)-4-octylmorpholin-4-ium
CID 19593236
benzenesulfonate;didecyl(dimethyl)azanium
CID 87092532
7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid
CID 174377260
sodium;benzenesulfonate;dodecyl hydrogen sulfate
CID 175463804
benzene;benzenesulfonate;ethane
CID 157453988

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium?
The IUPAC name of benzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium (CID 18962236) is benzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium.
What is the SMILES notation for benzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium?
The canonical SMILES for benzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium is CCCCCCCCCCCCCC[N+]1(CC#CI)CC=CCC1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium?
The InChIKey is WHKPTMDSZODDSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H39IN.C6H6O3S/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-24(22-17-18-23)20-15-13-16-21-24;7-10(8,9)6-4-2-1-3-5-6/h13,15H,2-12,14,16,19-22H2,1H3;1-5H,(H,7,8,9)/q+1;/p-1.
What are the key properties of benzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium?
benzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium has a molecular weight of 601.64 g/mol, XLogP of 7.45, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium is sourced from PubChem (CID 18962236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).