N-[3-[2-amino-3-[3-(methylamino)propyl]imidazol-1-ium-1-yl]propyl]-2,2,2-trifluoroacetamide

C12H21F3N5O+ — CID 134355295

IUPACN-[3-[2-amino-3-[3-(methylamino)propyl]imidazol-1-ium-1-yl]propyl]-2,2,2-trifluoroacetamide
SMILESCNCCCn1cc[n+](CCCNC(=O)C(F)(F)F)c1N
InChIInChI=1S/C12H20F3N5O/c1-17-4-2-6-19-8-9-20(11(19)16)7-3-5-18-10(21)12(13,14)15/h8-9,16-17H,2-7H2,1H3,(H,18,21)/p+1
InChIKeyVSXMEVPHMSFRSE-UHFFFAOYSA-O
MW308.33 g/mol
LogP0.04
Rot. Bonds8

About N-[3-[2-amino-3-[3-(methylamino)propyl]imidazol-1-ium-1-yl]propyl]-2,2,2-trifluoroacetamide

N-[3-[2-amino-3-[3-(methylamino)propyl]imidazol-1-ium-1-yl]propyl]-2,2,2-trifluoroacetamide (PubChem CID 134355295) has the molecular formula C12H21F3N5O+ and a molecular weight of 308.33 g/mol. Its IUPAC name is N-[3-[2-amino-3-[3-(methylamino)propyl]imidazol-1-ium-1-yl]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[2-amino-3-[3-(methylamino)propyl]imidazol-1-ium-1-yl]propyl]-2,2,2-trifluoroacetamide
PubChem CID134355295
Molecular FormulaC12H21F3N5O+
Molecular Weight308.33 g/mol
Exact Mass308.17
IUPAC NameN-[3-[2-amino-3-[3-(methylamino)propyl]imidazol-1-ium-1-yl]propyl]-2,2,2-trifluoroacetamide
SMILESCNCCCn1cc[n+](CCCNC(=O)C(F)(F)F)c1N
InChIInChI=1S/C12H20F3N5O/c1-17-4-2-6-19-8-9-20(11(19)16)7-3-5-18-10(21)12(13,14)15/h8-9,16-17H,2-7H2,1H3,(H,18,21)/p+1
InChIKeyVSXMEVPHMSFRSE-UHFFFAOYSA-O
XLogP0.04
TPSA75.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-3-[3-(methylamino)propyl]imidazol-1-ium-1-yl]propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[2-amino-3-[3-(methylamino)propyl]imidazol-1-ium-1-yl]propyl]-2,2,2-trifluoroacetamide (CID 134355295) is N-[3-[2-amino-3-[3-(methylamino)propyl]imidazol-1-ium-1-yl]propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[2-amino-3-[3-(methylamino)propyl]imidazol-1-ium-1-yl]propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[2-amino-3-[3-(methylamino)propyl]imidazol-1-ium-1-yl]propyl]-2,2,2-trifluoroacetamide is CNCCCn1cc[n+](CCCNC(=O)C(F)(F)F)c1N.
What is the InChIKey of N-[3-[2-amino-3-[3-(methylamino)propyl]imidazol-1-ium-1-yl]propyl]-2,2,2-trifluoroacetamide?
The InChIKey is VSXMEVPHMSFRSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20F3N5O/c1-17-4-2-6-19-8-9-20(11(19)16)7-3-5-18-10(21)12(13,14)15/h8-9,16-17H,2-7H2,1H3,(H,18,21)/p+1.
What are the key properties of N-[3-[2-amino-3-[3-(methylamino)propyl]imidazol-1-ium-1-yl]propyl]-2,2,2-trifluoroacetamide?
N-[3-[2-amino-3-[3-(methylamino)propyl]imidazol-1-ium-1-yl]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 308.33 g/mol, XLogP of 0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-3-[3-(methylamino)propyl]imidazol-1-ium-1-yl]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 134355295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).