3-[(4-carboxy-2-ethylpentanoyl)amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium

C19H41N3O4+2 — CID 59600003

IUPAC3-[(4-carboxy-2-ethylpentanoyl)amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
SMILESCCC(CC(C)C(=O)O)C(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C
InChIInChI=1S/C19H39N3O4/c1-8-16(12-15(2)19(25)26)18(24)20-10-9-11-22(6,7)14-17(23)13-21(3,4)5/h15-17,23H,8-14H2,1-7H3/p+2
InChIKeyHTGBDDYBOAMMQD-UHFFFAOYSA-P
MW375.55 g/mol
LogP0.77
Rot. Bonds13

About 3-[(4-carboxy-2-ethylpentanoyl)amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium

3-[(4-carboxy-2-ethylpentanoyl)amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (PubChem CID 59600003) has the molecular formula C19H41N3O4+2 and a molecular weight of 375.55 g/mol. Its IUPAC name is 3-[(4-carboxy-2-ethylpentanoyl)amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.

Molecular Properties

Compound Name3-[(4-carboxy-2-ethylpentanoyl)amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
PubChem CID59600003
Molecular FormulaC19H41N3O4+2
Molecular Weight375.55 g/mol
Exact Mass375.31
IUPAC Name3-[(4-carboxy-2-ethylpentanoyl)amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
SMILESCCC(CC(C)C(=O)O)C(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C
InChIInChI=1S/C19H39N3O4/c1-8-16(12-15(2)19(25)26)18(24)20-10-9-11-22(6,7)14-17(23)13-21(3,4)5/h15-17,23H,8-14H2,1-7H3/p+2
InChIKeyHTGBDDYBOAMMQD-UHFFFAOYSA-P
XLogP0.77
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-carboxy-2-ethylpentanoyl)amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium 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-carboxy-2-ethylpentanoyl)amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The IUPAC name of 3-[(4-carboxy-2-ethylpentanoyl)amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (CID 59600003) is 3-[(4-carboxy-2-ethylpentanoyl)amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.
What is the SMILES notation for 3-[(4-carboxy-2-ethylpentanoyl)amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The canonical SMILES for 3-[(4-carboxy-2-ethylpentanoyl)amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium is CCC(CC(C)C(=O)O)C(=O)NCCC[N+](C)(C)CC(O)C[N+](C)(C)C.
What is the InChIKey of 3-[(4-carboxy-2-ethylpentanoyl)amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The InChIKey is HTGBDDYBOAMMQD-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H39N3O4/c1-8-16(12-15(2)19(25)26)18(24)20-10-9-11-22(6,7)14-17(23)13-21(3,4)5/h15-17,23H,8-14H2,1-7H3/p+2.
What are the key properties of 3-[(4-carboxy-2-ethylpentanoyl)amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
3-[(4-carboxy-2-ethylpentanoyl)amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium has a molecular weight of 375.55 g/mol, XLogP of 0.77, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carboxy-2-ethylpentanoyl)amino]propyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium is sourced from PubChem (CID 59600003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).