dodecyl 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]acetate;methanesulfonate

C22H40INO5S — CID 18962265

IUPACdodecyl 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]acetate;methanesulfonate
SMILESCCCCCCCCCCCCOC(=O)C[N+]1(CC#CI)CCCC1.CS(=O)(=O)[O-]
InChIInChI=1S/C21H37INO2.CH4O3S/c1-2-3-4-5-6-7-8-9-10-13-19-25-21(24)20-23(18-14-15-22)16-11-12-17-23;1-5(2,3)4/h2-13,16-20H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyKTSRQQUJEJUHST-UHFFFAOYSA-M
MW557.54 g/mol
LogP4.62
Rot. Bonds14

About dodecyl 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]acetate;methanesulfonate

dodecyl 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]acetate;methanesulfonate (PubChem CID 18962265) has the molecular formula C22H40INO5S and a molecular weight of 557.54 g/mol. Its IUPAC name is dodecyl 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]acetate;methanesulfonate.

Molecular Properties

Compound Namedodecyl 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]acetate;methanesulfonate
PubChem CID18962265
Molecular FormulaC22H40INO5S
Molecular Weight557.54 g/mol
Exact Mass557.17
IUPAC Namedodecyl 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]acetate;methanesulfonate
SMILESCCCCCCCCCCCCOC(=O)C[N+]1(CC#CI)CCCC1.CS(=O)(=O)[O-]
InChIInChI=1S/C21H37INO2.CH4O3S/c1-2-3-4-5-6-7-8-9-10-13-19-25-21(24)20-23(18-14-15-22)16-11-12-17-23;1-5(2,3)4/h2-13,16-20H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyKTSRQQUJEJUHST-UHFFFAOYSA-M
XLogP4.62
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

butane-1-sulfonate;1-(3-iodoprop-2-ynyl)-1-tetradecylpiperidin-1-ium
CID 19593267
1-hexyl-1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium
CID 18962258
1-(3-iodoprop-2-ynyl)-1-tetradecylazepan-1-ium;4-methylbenzenesulfonate
CID 18962275
2-dodecoxy-2-oxoethanesulfonate
CID 58133401
butyl 4-iodobut-3-ynoate
CID 175007335
octyl 2-methylsulfonylacetate
CID 88582937
1-butyl-1-pentylpiperidin-1-ium;methanesulfonate
CID 171571230
octyl 2-[1-[(E)-3-methyl-4-[4-[4-[(E)-2-methyl-4-[1-(2-octoxy-2-oxoethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6446238
CID 87348083
CID 87348083
CID 5483976
CID 5483976
decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6446359
heptyl 2-[1-[(Z)-4-[4-[4-[(Z)-4-[1-(2-heptoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride
CID 24842810

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]acetate;methanesulfonate?
The IUPAC name of dodecyl 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]acetate;methanesulfonate (CID 18962265) is dodecyl 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]acetate;methanesulfonate.
What is the SMILES notation for dodecyl 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]acetate;methanesulfonate?
The canonical SMILES for dodecyl 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]acetate;methanesulfonate is CCCCCCCCCCCCOC(=O)C[N+]1(CC#CI)CCCC1.CS(=O)(=O)[O-].
What is the InChIKey of dodecyl 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]acetate;methanesulfonate?
The InChIKey is KTSRQQUJEJUHST-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H37INO2.CH4O3S/c1-2-3-4-5-6-7-8-9-10-13-19-25-21(24)20-23(18-14-15-22)16-11-12-17-23;1-5(2,3)4/h2-13,16-20H2,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of dodecyl 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]acetate;methanesulfonate?
dodecyl 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]acetate;methanesulfonate has a molecular weight of 557.54 g/mol, XLogP of 4.62, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[1-(3-iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]acetate;methanesulfonate is sourced from PubChem (CID 18962265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).