2-(2,2-dimethylpropyl)-5-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3,3,4,4-tetramethylpentanoic acid

C25H50NO2+ — CID 146259008

IUPAC2-(2,2-dimethylpropyl)-5-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3,3,4,4-tetramethylpentanoic acid
SMILESCC(C)(C)CC1C[N+](C)(C)CC1CC(C)(C)C(C)(C)C(CC(C)(C)C)C(=O)O
InChIInChI=1S/C25H49NO2/c1-22(2,3)13-18-16-26(11,12)17-19(18)14-24(7,8)25(9,10)20(21(27)28)15-23(4,5)6/h18-20H,13-17H2,1-12H3/p+1
InChIKeyBTTLZWOCMCHDFB-UHFFFAOYSA-O
MW396.68 g/mol
LogP6.32
Rot. Bonds7

About 2-(2,2-dimethylpropyl)-5-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3,3,4,4-tetramethylpentanoic acid

2-(2,2-dimethylpropyl)-5-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3,3,4,4-tetramethylpentanoic acid (PubChem CID 146259008) has the molecular formula C25H50NO2+ and a molecular weight of 396.68 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-5-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3,3,4,4-tetramethylpentanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-5-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3,3,4,4-tetramethylpentanoic acid
PubChem CID146259008
Molecular FormulaC25H50NO2+
Molecular Weight396.68 g/mol
Exact Mass396.38
IUPAC Name2-(2,2-dimethylpropyl)-5-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3,3,4,4-tetramethylpentanoic acid
SMILESCC(C)(C)CC1C[N+](C)(C)CC1CC(C)(C)C(C)(C)C(CC(C)(C)C)C(=O)O
InChIInChI=1S/C25H49NO2/c1-22(2,3)13-18-16-26(11,12)17-19(18)14-24(7,8)25(9,10)20(21(27)28)15-23(4,5)6/h18-20H,13-17H2,1-12H3/p+1
InChIKeyBTTLZWOCMCHDFB-UHFFFAOYSA-O
XLogP6.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.68
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-5-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3,3,4,4-tetramethylpentanoic acid?
The IUPAC name of 2-(2,2-dimethylpropyl)-5-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3,3,4,4-tetramethylpentanoic acid (CID 146259008) is 2-(2,2-dimethylpropyl)-5-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3,3,4,4-tetramethylpentanoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-5-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3,3,4,4-tetramethylpentanoic acid?
The canonical SMILES for 2-(2,2-dimethylpropyl)-5-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3,3,4,4-tetramethylpentanoic acid is CC(C)(C)CC1C[N+](C)(C)CC1CC(C)(C)C(C)(C)C(CC(C)(C)C)C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropyl)-5-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3,3,4,4-tetramethylpentanoic acid?
The InChIKey is BTTLZWOCMCHDFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H49NO2/c1-22(2,3)13-18-16-26(11,12)17-19(18)14-24(7,8)25(9,10)20(21(27)28)15-23(4,5)6/h18-20H,13-17H2,1-12H3/p+1.
What are the key properties of 2-(2,2-dimethylpropyl)-5-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3,3,4,4-tetramethylpentanoic acid?
2-(2,2-dimethylpropyl)-5-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3,3,4,4-tetramethylpentanoic acid has a molecular weight of 396.68 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-5-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3,3,4,4-tetramethylpentanoic acid is sourced from PubChem (CID 146259008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).