2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl 4-methylbenzenesulfonate

C19H25INO3S2+ — CID 137375893

IUPAC2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[N+]2(CCc3ccc(I)s3)CCCC2)cc1
InChIInChI=1S/C19H25INO3S2/c1-16-4-7-18(8-5-16)26(22,23)24-15-14-21(11-2-3-12-21)13-10-17-6-9-19(20)25-17/h4-9H,2-3,10-15H2,1H3/q+1
InChIKeyMAQBXANDUVEAQX-UHFFFAOYSA-N
MW506.45 g/mol
LogP4.22
Rot. Bonds8

About 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl 4-methylbenzenesulfonate

2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 137375893) has the molecular formula C19H25INO3S2+ and a molecular weight of 506.45 g/mol. Its IUPAC name is 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl 4-methylbenzenesulfonate
PubChem CID137375893
Molecular FormulaC19H25INO3S2+
Molecular Weight506.45 g/mol
Exact Mass506.03
IUPAC Name2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[N+]2(CCc3ccc(I)s3)CCCC2)cc1
InChIInChI=1S/C19H25INO3S2/c1-16-4-7-18(8-5-16)26(22,23)24-15-14-21(11-2-3-12-21)13-10-17-6-9-19(20)25-17/h4-9H,2-3,10-15H2,1H3/q+1
InChIKeyMAQBXANDUVEAQX-UHFFFAOYSA-N
XLogP4.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl 4-methylbenzenesulfonate (CID 137375893) is 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[N+]2(CCc3ccc(I)s3)CCCC2)cc1.
What is the InChIKey of 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is MAQBXANDUVEAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25INO3S2/c1-16-4-7-18(8-5-16)26(22,23)24-15-14-21(11-2-3-12-21)13-10-17-6-9-19(20)25-17/h4-9H,2-3,10-15H2,1H3/q+1.
What are the key properties of 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl 4-methylbenzenesulfonate?
2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 506.45 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 137375893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).