3-[[4-[3-(dimethylamino)propylcarbamoyl]-2-methyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium

C25H50N5O3+ — CID 59194223

IUPAC3-[[4-[3-(dimethylamino)propylcarbamoyl]-2-methyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium
SMILESCCC(CC(CC(C)C(=O)NCCC[N+](C)(C)C)C(=O)NCCCN(C)C)N1CCCC1=O
InChIInChI=1S/C25H49N5O3/c1-8-22(29-16-9-12-23(29)31)19-21(25(33)27-13-10-15-28(3)4)18-20(2)24(32)26-14-11-17-30(5,6)7/h20-22H,8-19H2,1-7H3,(H-,26,27,32,33)/p+1
InChIKeyUDAACTSIKIVPON-UHFFFAOYSA-O
MW468.71 g/mol
LogP1.70
Rot. Bonds16

About 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2-methyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium

3-[[4-[3-(dimethylamino)propylcarbamoyl]-2-methyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium (PubChem CID 59194223) has the molecular formula C25H50N5O3+ and a molecular weight of 468.71 g/mol. Its IUPAC name is 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2-methyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[4-[3-(dimethylamino)propylcarbamoyl]-2-methyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium
PubChem CID59194223
Molecular FormulaC25H50N5O3+
Molecular Weight468.71 g/mol
Exact Mass468.39
IUPAC Name3-[[4-[3-(dimethylamino)propylcarbamoyl]-2-methyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium
SMILESCCC(CC(CC(C)C(=O)NCCC[N+](C)(C)C)C(=O)NCCCN(C)C)N1CCCC1=O
InChIInChI=1S/C25H49N5O3/c1-8-22(29-16-9-12-23(29)31)19-21(25(33)27-13-10-15-28(3)4)18-20(2)24(32)26-14-11-17-30(5,6)7/h20-22H,8-19H2,1-7H3,(H-,26,27,32,33)/p+1
InChIKeyUDAACTSIKIVPON-UHFFFAOYSA-O
XLogP1.70
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.71
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2-methyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2-methyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium (CID 59194223) is 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2-methyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2-methyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2-methyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium is CCC(CC(CC(C)C(=O)NCCC[N+](C)(C)C)C(=O)NCCCN(C)C)N1CCCC1=O.
What is the InChIKey of 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2-methyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium?
The InChIKey is UDAACTSIKIVPON-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H49N5O3/c1-8-22(29-16-9-12-23(29)31)19-21(25(33)27-13-10-15-28(3)4)18-20(2)24(32)26-14-11-17-30(5,6)7/h20-22H,8-19H2,1-7H3,(H-,26,27,32,33)/p+1.
What are the key properties of 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2-methyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium?
3-[[4-[3-(dimethylamino)propylcarbamoyl]-2-methyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium has a molecular weight of 468.71 g/mol, XLogP of 1.70, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(dimethylamino)propylcarbamoyl]-2-methyl-6-(2-oxopyrrolidin-1-yl)octanoyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 59194223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).