1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate

C30H50INO3S — CID 18962275

IUPAC1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCC[N+]1(CC#CI)CCCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C23H43IN.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-25(23-18-19-24)21-16-13-14-17-22-25;1-6-2-4-7(5-3-6)11(8,9)10/h2-17,20-23H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyYTJUFICPEQZIOD-UHFFFAOYSA-M
MW631.71 g/mol
LogP8.37
Rot. Bonds15

About 1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate

1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate (PubChem CID 18962275) has the molecular formula C30H50INO3S and a molecular weight of 631.71 g/mol. Its IUPAC name is 1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate
PubChem CID18962275
Molecular FormulaC30H50INO3S
Molecular Weight631.71 g/mol
Exact Mass631.26
IUPAC Name1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCC[N+]1(CC#CI)CCCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C23H43IN.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-25(23-18-19-24)21-16-13-14-17-22-25;1-6-2-4-7(5-3-6)11(8,9)10/h2-17,20-23H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyYTJUFICPEQZIOD-UHFFFAOYSA-M
XLogP8.37
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 58.37
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

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
butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium
CID 19593267
1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate
CID 18962308
1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium
CID 18962258
benzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium
CID 18962236
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
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate?
The IUPAC name of 1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate (CID 18962275) is 1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate?
The canonical SMILES for 1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate is CCCCCCCCCCCCCC[N+]1(CC#CI)CCCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate?
The InChIKey is YTJUFICPEQZIOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H43IN.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-25(23-18-19-24)21-16-13-14-17-22-25;1-6-2-4-7(5-3-6)11(8,9)10/h2-17,20-23H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate?
1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate has a molecular weight of 631.71 g/mol, XLogP of 8.37, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 18962275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).