3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium

C25H50N5O3+ — CID 58517374

IUPAC3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium
SMILESCCC(CC(C)(CC(C)(C)C(=O)NCCC[N+](C)(C)C)C(=O)NCN(C)C)N1CCCC1=O
InChIInChI=1S/C25H49N5O3/c1-10-20(29-15-11-13-21(29)31)17-25(4,23(33)27-19-28(5)6)18-24(2,3)22(32)26-14-12-16-30(7,8)9/h20H,10-19H2,1-9H3,(H-,26,27,32,33)/p+1
InChIKeyWXGGVPLOYYNQAA-UHFFFAOYSA-O
MW468.71 g/mol
LogP2.05
Rot. Bonds14

About 3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium

3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium (PubChem CID 58517374) has the molecular formula C25H50N5O3+ and a molecular weight of 468.71 g/mol. Its IUPAC name is 3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium
PubChem CID58517374
Molecular FormulaC25H50N5O3+
Molecular Weight468.71 g/mol
Exact Mass468.39
IUPAC Name3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium
SMILESCCC(CC(C)(CC(C)(C)C(=O)NCCC[N+](C)(C)C)C(=O)NCN(C)C)N1CCCC1=O
InChIInChI=1S/C25H49N5O3/c1-10-20(29-15-11-13-21(29)31)17-25(4,23(33)27-19-28(5)6)18-24(2,3)22(32)26-14-12-16-30(7,8)9/h20H,10-19H2,1-9H3,(H-,26,27,32,33)/p+1
InChIKeyWXGGVPLOYYNQAA-UHFFFAOYSA-O
XLogP2.05
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.71
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium (CID 58517374) is 3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium is CCC(CC(C)(CC(C)(C)C(=O)NCCC[N+](C)(C)C)C(=O)NCN(C)C)N1CCCC1=O.
What is the InChIKey of 3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium?
The InChIKey is WXGGVPLOYYNQAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H49N5O3/c1-10-20(29-15-11-13-21(29)31)17-25(4,23(33)27-19-28(5)6)18-24(2,3)22(32)26-14-12-16-30(7,8)9/h20H,10-19H2,1-9H3,(H-,26,27,32,33)/p+1.
What are the key properties of 3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium?
3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium has a molecular weight of 468.71 g/mol, XLogP of 2.05, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(dimethylamino)methylcarbamoyl]-2,2,4-trimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 58517374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).