4-methyl-4-[2-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethylsulfonyl]ethylsulfonyl]ethyl]morpholin-4-ium diiodide

C16H34I2N2O6S2 — CID 45050819

IUPAC4-methyl-4-[2-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethylsulfonyl]ethylsulfonyl]ethyl]morpholin-4-ium diiodide
SMILESC[N+]1(CCS(=O)(=O)CCS(=O)(=O)CC[N+]2(C)CCOCC2)CCOCC1.[I-].[I-]
InChIInChI=1S/C16H34N2O6S2.2HI/c1-17(3-9-23-10-4-17)7-13-25(19,20)15-16-26(21,22)14-8-18(2)5-11-24-12-6-18;;/h3-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyUUGVZLGTWAZNOH-UHFFFAOYSA-L
MW668.40 g/mol
LogP-7.22
Rot. Bonds9

About 4-methyl-4-[2-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethylsulfonyl]ethylsulfonyl]ethyl]morpholin-4-ium diiodide

4-methyl-4-[2-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethylsulfonyl]ethylsulfonyl]ethyl]morpholin-4-ium diiodide (PubChem CID 45050819) has the molecular formula C16H34I2N2O6S2 and a molecular weight of 668.40 g/mol. Its IUPAC name is 4-methyl-4-[2-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethylsulfonyl]ethylsulfonyl]ethyl]morpholin-4-ium diiodide.

Molecular Properties

Compound Name4-methyl-4-[2-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethylsulfonyl]ethylsulfonyl]ethyl]morpholin-4-ium diiodide
PubChem CID45050819
Molecular FormulaC16H34I2N2O6S2
Molecular Weight668.40 g/mol
Exact Mass667.99
IUPAC Name4-methyl-4-[2-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethylsulfonyl]ethylsulfonyl]ethyl]morpholin-4-ium diiodide
SMILESC[N+]1(CCS(=O)(=O)CCS(=O)(=O)CC[N+]2(C)CCOCC2)CCOCC1.[I-].[I-]
InChIInChI=1S/C16H34N2O6S2.2HI/c1-17(3-9-23-10-4-17)7-13-25(19,20)15-16-26(21,22)14-8-18(2)5-11-24-12-6-18;;/h3-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyUUGVZLGTWAZNOH-UHFFFAOYSA-L
XLogP-7.22
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.40
LogP ≤ 5-7.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[2-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethylsulfonyl]ethylsulfonyl]ethyl]morpholin-4-ium diiodide?
The IUPAC name of 4-methyl-4-[2-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethylsulfonyl]ethylsulfonyl]ethyl]morpholin-4-ium diiodide (CID 45050819) is 4-methyl-4-[2-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethylsulfonyl]ethylsulfonyl]ethyl]morpholin-4-ium diiodide.
What is the SMILES notation for 4-methyl-4-[2-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethylsulfonyl]ethylsulfonyl]ethyl]morpholin-4-ium diiodide?
The canonical SMILES for 4-methyl-4-[2-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethylsulfonyl]ethylsulfonyl]ethyl]morpholin-4-ium diiodide is C[N+]1(CCS(=O)(=O)CCS(=O)(=O)CC[N+]2(C)CCOCC2)CCOCC1.[I-].[I-].
What is the InChIKey of 4-methyl-4-[2-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethylsulfonyl]ethylsulfonyl]ethyl]morpholin-4-ium diiodide?
The InChIKey is UUGVZLGTWAZNOH-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H34N2O6S2.2HI/c1-17(3-9-23-10-4-17)7-13-25(19,20)15-16-26(21,22)14-8-18(2)5-11-24-12-6-18;;/h3-16H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 4-methyl-4-[2-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethylsulfonyl]ethylsulfonyl]ethyl]morpholin-4-ium diiodide?
4-methyl-4-[2-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethylsulfonyl]ethylsulfonyl]ethyl]morpholin-4-ium diiodide has a molecular weight of 668.40 g/mol, XLogP of -7.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[2-[2-[2-(4-methylmorpholin-4-ium-4-yl)ethylsulfonyl]ethylsulfonyl]ethyl]morpholin-4-ium diiodide is sourced from PubChem (CID 45050819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).