1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate

C32H54INO3S — CID 18962308

IUPAC1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCC(C)(C)[N+]1(CC#CI)CCCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C25H47IN.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(2,3)27(24-19-21-26)22-17-18-23-27;1-6-2-4-7(5-3-6)11(8,9)10/h4-18,20,22-24H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyAACGZXQMAMYUBZ-UHFFFAOYSA-M
MW659.76 g/mol
LogP9.15
Rot. Bonds17

About 1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate

1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate (PubChem CID 18962308) has the molecular formula C32H54INO3S and a molecular weight of 659.76 g/mol. Its IUPAC name is 1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate
PubChem CID18962308
Molecular FormulaC32H54INO3S
Molecular Weight659.76 g/mol
Exact Mass659.29
IUPAC Name1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCC(C)(C)[N+]1(CC#CI)CCCC1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C25H47IN.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(2,3)27(24-19-21-26)22-17-18-23-27;1-6-2-4-7(5-3-6)11(8,9)10/h4-18,20,22-24H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyAACGZXQMAMYUBZ-UHFFFAOYSA-M
XLogP9.15
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.76
LogP ≤ 59.15
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'}

Analyze 1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate
CID 18962275
9-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]nonan-1-ol;4-methylbenzenesulfonate
CID 18962253
benzenesulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecyl-3,6-dihydro-2H-pyridin-1-ium
CID 18962236
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
dimethyl(octyl)sulfanium;4-methylbenzenesulfonate
CID 162222255
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
4-methyl-N-(2-methylheptan-2-yl)benzenesulfonamide
CID 86230028
4-methylbenzenesulfonate;triethyl(octyl)azanium
CID 87092666
4-methylbenzenesulfonate;triethyl(nonyl)azanium
CID 127262923
N-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid
CID 174378008
sodium;benzenesulfonate;dodecane
CID 23720024
2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139955849

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate?
The IUPAC name of 1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate (CID 18962308) is 1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate?
The canonical SMILES for 1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate is CCCCCCCCCCCCCCCC(C)(C)[N+]1(CC#CI)CCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate?
The InChIKey is AACGZXQMAMYUBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H47IN.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(2,3)27(24-19-21-26)22-17-18-23-27;1-6-2-4-7(5-3-6)11(8,9)10/h4-18,20,22-24H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate?
1-(3-iodoprop-2-ynyl)-1-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate has a molecular weight of 659.76 g/mol, XLogP of 9.15, 17 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-(2-methylheptadecan-2-yl)pyrrolidin-1-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 18962308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).