2-[1-(6-iodohex-5-ynyl)pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate

C19H28INO4S — CID 171347125

IUPAC2-[1-(6-iodohex-5-ynyl)pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OCC[N+]1(CCCCC#CI)CCCC1
InChIInChI=1S/C12H21INO.C7H8O3S/c13-7-3-1-2-4-8-14(11-12-15)9-5-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h15H,1-2,4-6,8-12H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyYGMXLTJXCPKCCT-UHFFFAOYSA-M
MW493.41 g/mol
LogP3.05
Rot. Bonds7

About 2-[1-(6-iodohex-5-ynyl)pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate

2-[1-(6-iodohex-5-ynyl)pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate (PubChem CID 171347125) has the molecular formula C19H28INO4S and a molecular weight of 493.41 g/mol. Its IUPAC name is 2-[1-(6-iodohex-5-ynyl)pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[1-(6-iodohex-5-ynyl)pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
PubChem CID171347125
Molecular FormulaC19H28INO4S
Molecular Weight493.41 g/mol
Exact Mass493.08
IUPAC Name2-[1-(6-iodohex-5-ynyl)pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OCC[N+]1(CCCCC#CI)CCCC1
InChIInChI=1S/C12H21INO.C7H8O3S/c13-7-3-1-2-4-8-14(11-12-15)9-5-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h15H,1-2,4-6,8-12H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyYGMXLTJXCPKCCT-UHFFFAOYSA-M
XLogP3.05
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-iodohex-5-ynyl)pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
The IUPAC name of 2-[1-(6-iodohex-5-ynyl)pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate (CID 171347125) is 2-[1-(6-iodohex-5-ynyl)pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate.
What is the SMILES notation for 2-[1-(6-iodohex-5-ynyl)pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
The canonical SMILES for 2-[1-(6-iodohex-5-ynyl)pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.OCC[N+]1(CCCCC#CI)CCCC1.
What is the InChIKey of 2-[1-(6-iodohex-5-ynyl)pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
The InChIKey is YGMXLTJXCPKCCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21INO.C7H8O3S/c13-7-3-1-2-4-8-14(11-12-15)9-5-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h15H,1-2,4-6,8-12H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-[1-(6-iodohex-5-ynyl)pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
2-[1-(6-iodohex-5-ynyl)pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate has a molecular weight of 493.41 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-iodohex-5-ynyl)pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate is sourced from PubChem (CID 171347125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).