7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid

C22H35INO4S+ — CID 174377260

IUPAC7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.OCCCCCCC[N+]1(CC#CI)CCCCC1
InChIInChI=1S/C15H27INO.C7H8O3S/c16-10-9-14-17(12-6-4-7-13-17)11-5-2-1-3-8-15-18;1-6-2-4-7(5-3-6)11(8,9)10/h18H,1-8,11-15H2;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyJQFMADGLISATDG-UHFFFAOYSA-N
MW536.50 g/mol
LogP4.57
Rot. Bonds9

About 7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid

7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid (PubChem CID 174377260) has the molecular formula C22H35INO4S+ and a molecular weight of 536.50 g/mol. Its IUPAC name is 7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid
PubChem CID174377260
Molecular FormulaC22H35INO4S+
Molecular Weight536.50 g/mol
Exact Mass536.13
IUPAC Name7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.OCCCCCCC[N+]1(CC#CI)CCCCC1
InChIInChI=1S/C15H27INO.C7H8O3S/c16-10-9-14-17(12-6-4-7-13-17)11-5-2-1-3-8-15-18;1-6-2-4-7(5-3-6)11(8,9)10/h18H,1-8,11-15H2;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyJQFMADGLISATDG-UHFFFAOYSA-N
XLogP4.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
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'}

Analyze 7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid with MolForge

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Related Compounds

9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate
CID 18962253
1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate
CID 18962275
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium
CID 18962258
N-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid
CID 174378008
4-methylbenzenesulfonic acid;3-trimethylsilylpropan-1-ol
CID 71319867
4-methylbenzenesulfonic acid
CID 157221593
dec-3-yn-1-ol;4-methylbenzenesulfonic acid
CID 71442246
CID 6371597
CID 6371597
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269

Frequently Asked Questions

What is the IUPAC name of 7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid?
The IUPAC name of 7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid (CID 174377260) is 7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid.
What is the SMILES notation for 7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid?
The canonical SMILES for 7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.OCCCCCCC[N+]1(CC#CI)CCCCC1.
What is the InChIKey of 7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid?
The InChIKey is JQFMADGLISATDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27INO.C7H8O3S/c16-10-9-14-17(12-6-4-7-13-17)11-5-2-1-3-8-15-18;1-6-2-4-7(5-3-6)11(8,9)10/h18H,1-8,11-15H2;2-5H,1H3,(H,8,9,10)/q+1;.
What are the key properties of 7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid?
7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid has a molecular weight of 536.50 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(3-iodoprop-2-ynyl)piperidin-1-ium-1-yl]heptan-1-ol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 174377260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).