1-ethyl-1-(10-hydroxydecyl)pyrrolidin-1-ium-2-one iodide

C16H32INO2 — CID 89439552

IUPAC1-ethyl-1-(10-hydroxydecyl)pyrrolidin-1-ium-2-one iodide
SMILESCC[N+]1(CCCCCCCCCCO)CCCC1=O.[I-]
InChIInChI=1S/C16H32NO2.HI/c1-2-17(14-11-12-16(17)19)13-9-7-5-3-4-6-8-10-15-18;/h18H,2-15H2,1H3;1H/q+1;/p-1
InChIKeyDLAQPQMVXGWSOW-UHFFFAOYSA-M
MW397.34 g/mol
LogP0.26
Rot. Bonds11

About 1-ethyl-1-(10-hydroxydecyl)pyrrolidin-1-ium-2-one iodide

1-ethyl-1-(10-hydroxydecyl)pyrrolidin-1-ium-2-one iodide (PubChem CID 89439552) has the molecular formula C16H32INO2 and a molecular weight of 397.34 g/mol. Its IUPAC name is 1-ethyl-1-(10-hydroxydecyl)pyrrolidin-1-ium-2-one iodide.

Molecular Properties

Compound Name1-ethyl-1-(10-hydroxydecyl)pyrrolidin-1-ium-2-one iodide
PubChem CID89439552
Molecular FormulaC16H32INO2
Molecular Weight397.34 g/mol
Exact Mass397.15
IUPAC Name1-ethyl-1-(10-hydroxydecyl)pyrrolidin-1-ium-2-one iodide
SMILESCC[N+]1(CCCCCCCCCCO)CCCC1=O.[I-]
InChIInChI=1S/C16H32NO2.HI/c1-2-17(14-11-12-16(17)19)13-9-7-5-3-4-6-8-10-15-18;/h18H,2-15H2,1H3;1H/q+1;/p-1
InChIKeyDLAQPQMVXGWSOW-UHFFFAOYSA-M
XLogP0.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(10-hydroxydecyl)pyrrolidin-1-ium-2-one iodide?
The IUPAC name of 1-ethyl-1-(10-hydroxydecyl)pyrrolidin-1-ium-2-one iodide (CID 89439552) is 1-ethyl-1-(10-hydroxydecyl)pyrrolidin-1-ium-2-one iodide.
What is the SMILES notation for 1-ethyl-1-(10-hydroxydecyl)pyrrolidin-1-ium-2-one iodide?
The canonical SMILES for 1-ethyl-1-(10-hydroxydecyl)pyrrolidin-1-ium-2-one iodide is CC[N+]1(CCCCCCCCCCO)CCCC1=O.[I-].
What is the InChIKey of 1-ethyl-1-(10-hydroxydecyl)pyrrolidin-1-ium-2-one iodide?
The InChIKey is DLAQPQMVXGWSOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32NO2.HI/c1-2-17(14-11-12-16(17)19)13-9-7-5-3-4-6-8-10-15-18;/h18H,2-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-1-(10-hydroxydecyl)pyrrolidin-1-ium-2-one iodide?
1-ethyl-1-(10-hydroxydecyl)pyrrolidin-1-ium-2-one iodide has a molecular weight of 397.34 g/mol, XLogP of 0.26, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(10-hydroxydecyl)pyrrolidin-1-ium-2-one iodide is sourced from PubChem (CID 89439552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).