9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate

C23H36INO4S — CID 18962253

IUPAC9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OCCCCCCCCC[N+]1(CC#CI)CCCC1
InChIInChI=1S/C16H29INO.C7H8O3S/c17-11-10-15-18(13-7-8-14-18)12-6-4-2-1-3-5-9-16-19;1-6-2-4-7(5-3-6)11(8,9)10/h19H,1-9,12-16H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyQOQQWIJOGQULOI-UHFFFAOYSA-M
MW549.52 g/mol
LogP4.62
Rot. Bonds11

About 9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate

9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate (PubChem CID 18962253) has the molecular formula C23H36INO4S and a molecular weight of 549.52 g/mol. Its IUPAC name is 9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate.

Molecular Properties

Compound Name9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate
PubChem CID18962253
Molecular FormulaC23H36INO4S
Molecular Weight549.52 g/mol
Exact Mass549.14
IUPAC Name9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OCCCCCCCCC[N+]1(CC#CI)CCCC1
InChIInChI=1S/C16H29INO.C7H8O3S/c17-11-10-15-18(13-7-8-14-18)12-6-4-2-1-3-5-9-16-19;1-6-2-4-7(5-3-6)11(8,9)10/h19H,1-9,12-16H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyQOQQWIJOGQULOI-UHFFFAOYSA-M
XLogP4.62
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid
CID 174377260
1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate
CID 18962275
1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate
CID 18962308
butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium
CID 19593267
benzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium
CID 18962236
1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium
CID 18962258
4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate
CID 139956588
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956105
dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate
CID 139954947

Frequently Asked Questions

What is the IUPAC name of 9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate?
The IUPAC name of 9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate (CID 18962253) is 9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate.
What is the SMILES notation for 9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate?
The canonical SMILES for 9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.OCCCCCCCCC[N+]1(CC#CI)CCCC1.
What is the InChIKey of 9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate?
The InChIKey is QOQQWIJOGQULOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H29INO.C7H8O3S/c17-11-10-15-18(13-7-8-14-18)12-6-4-2-1-3-5-9-16-19;1-6-2-4-7(5-3-6)11(8,9)10/h19H,1-9,12-16H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate?
9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate has a molecular weight of 549.52 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate is sourced from PubChem (CID 18962253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).