butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium

C26H50INO3S — CID 19593267

IUPACbutane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium
SMILESCCCCCCCCCCCCCC[N+]1(CC#CI)CCCCC1.CCCCS(=O)(=O)[O-]
InChIInChI=1S/C22H41IN.C4H10O3S/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;1-2-3-4-8(5,6)7/h2-16,19-22H2,1H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1
InChIKeyYBQYBPGOBHKCDA-UHFFFAOYSA-M
MW583.66 g/mol
LogP7.42
Rot. Bonds17

About butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium

butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium (PubChem CID 19593267) has the molecular formula C26H50INO3S and a molecular weight of 583.66 g/mol. Its IUPAC name is butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium.

Molecular Properties

Compound Namebutane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium
PubChem CID19593267
Molecular FormulaC26H50INO3S
Molecular Weight583.66 g/mol
Exact Mass583.26
IUPAC Namebutane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium
SMILESCCCCCCCCCCCCCC[N+]1(CC#CI)CCCCC1.CCCCS(=O)(=O)[O-]
InChIInChI=1S/C22H41IN.C4H10O3S/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;1-2-3-4-8(5,6)7/h2-16,19-22H2,1H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1
InChIKeyYBQYBPGOBHKCDA-UHFFFAOYSA-M
XLogP7.42
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 57.42
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_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
1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate
CID 18962275
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
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-octylmorpholin-4-ium
CID 19593236
1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate
CID 171570745
1-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171571230
dodecyl 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]acetate;methanesulfonate
CID 18962265
9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate
CID 18962253
7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid
CID 174377260

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium?
The IUPAC name of butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium (CID 19593267) is butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium.
What is the SMILES notation for butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium?
The canonical SMILES for butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium is CCCCCCCCCCCCCC[N+]1(CC#CI)CCCCC1.CCCCS(=O)(=O)[O-].
What is the InChIKey of butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium?
The InChIKey is YBQYBPGOBHKCDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H41IN.C4H10O3S/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;1-2-3-4-8(5,6)7/h2-16,19-22H2,1H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1.
What are the key properties of butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium?
butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium has a molecular weight of 583.66 g/mol, XLogP of 7.42, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium is sourced from PubChem (CID 19593267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).