3-[3-carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium

C15H29F3N3O3+ — CID 58587444

IUPAC3-[3-carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
SMILESCN(CCCC(=O)O)CCC[N+](C)(C)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C15H28F3N3O3/c1-20(9-4-7-13(22)23)10-6-12-21(2,3)11-5-8-19-14(24)15(16,17)18/h4-12H2,1-3H3,(H-,19,22,23,24)/p+1
InChIKeyFSFNZWGQRKJJHV-UHFFFAOYSA-O
MW356.41 g/mol
LogP1.32
Rot. Bonds12

About 3-[3-carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium

3-[3-carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium (PubChem CID 58587444) has the molecular formula C15H29F3N3O3+ and a molecular weight of 356.41 g/mol. Its IUPAC name is 3-[3-carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium.

Molecular Properties

Compound Name3-[3-carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
PubChem CID58587444
Molecular FormulaC15H29F3N3O3+
Molecular Weight356.41 g/mol
Exact Mass356.22
IUPAC Name3-[3-carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
SMILESCN(CCCC(=O)O)CCC[N+](C)(C)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C15H28F3N3O3/c1-20(9-4-7-13(22)23)10-6-12-21(2,3)11-5-8-19-14(24)15(16,17)18/h4-12H2,1-3H3,(H-,19,22,23,24)/p+1
InChIKeyFSFNZWGQRKJJHV-UHFFFAOYSA-O
XLogP1.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.32
H-Bond Donors ≤ 52
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-[3-carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium with MolForge

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Related Compounds

N1-succinylspermidine
CID 85652585
4-(2,2,2-Trifluoroacetamido)butanoic acid
CID 303592
N1-acetyl,N8-succinylspermidine
CID 168475454
N1-succinyl,N8-acetylspermidine
CID 168475455
N8-succinylspermidine
CID 168475460
4-(3,3,3-Trifluoropropanoylamino)butanoic acid
CID 16773567
4-((3-(Dimethylamino)propyl)amino)-4-oxobutanoic acid
CID 19895345
4-Oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 43396595
4-(4,4,4-Trifluorobutanoylamino)butanoic acid
CID 65711694
4-{Bis[2-(2,2,2-trifluoroacetamido)ethyl]amino}-4-oxobutanoic acid
CID 71421114
4-Oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid
CID 87217763
(2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 87289671

Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The IUPAC name of 3-[3-carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium (CID 58587444) is 3-[3-carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium.
What is the SMILES notation for 3-[3-carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The canonical SMILES for 3-[3-carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium is CN(CCCC(=O)O)CCC[N+](C)(C)CCCNC(=O)C(F)(F)F.
What is the InChIKey of 3-[3-carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
The InChIKey is FSFNZWGQRKJJHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H28F3N3O3/c1-20(9-4-7-13(22)23)10-6-12-21(2,3)11-5-8-19-14(24)15(16,17)18/h4-12H2,1-3H3,(H-,19,22,23,24)/p+1.
What are the key properties of 3-[3-carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium?
3-[3-carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium has a molecular weight of 356.41 g/mol, XLogP of 1.32, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carboxypropyl(methyl)amino]propyl-dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium is sourced from PubChem (CID 58587444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).