1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one iodide

C10H20INO — CID 155933087

IUPAC1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one iodide
SMILESCC(C)CC1C[N+](C)(C)CC1=O.[I-]
InChIInChI=1S/C10H20NO.HI/c1-8(2)5-9-6-11(3,4)7-10(9)12;/h8-9H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyKBUQGLGZNHABJO-UHFFFAOYSA-M
MW297.18 g/mol
LogP-1.69
Rot. Bonds2

About 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one iodide

1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one iodide (PubChem CID 155933087) has the molecular formula C10H20INO and a molecular weight of 297.18 g/mol. Its IUPAC name is 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one iodide.

Molecular Properties

Compound Name1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one iodide
PubChem CID155933087
Molecular FormulaC10H20INO
Molecular Weight297.18 g/mol
Exact Mass297.06
IUPAC Name1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one iodide
SMILESCC(C)CC1C[N+](C)(C)CC1=O.[I-]
InChIInChI=1S/C10H20NO.HI/c1-8(2)5-9-6-11(3,4)7-10(9)12;/h8-9H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyKBUQGLGZNHABJO-UHFFFAOYSA-M
XLogP-1.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 5-1.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one iodide?
The IUPAC name of 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one iodide (CID 155933087) is 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one iodide.
What is the SMILES notation for 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one iodide?
The canonical SMILES for 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one iodide is CC(C)CC1C[N+](C)(C)CC1=O.[I-].
What is the InChIKey of 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one iodide?
The InChIKey is KBUQGLGZNHABJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO.HI/c1-8(2)5-9-6-11(3,4)7-10(9)12;/h8-9H,5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one iodide?
1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one iodide has a molecular weight of 297.18 g/mol, XLogP of -1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-(2-methylpropyl)pyrrolidin-1-ium-3-one iodide is sourced from PubChem (CID 155933087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).