3-[[3-amino-3-imino-2-(methylamino)propanoyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C29H31F6N4O5P — CID 162541866

IUPAC3-[[3-amino-3-imino-2-(methylamino)propanoyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)C(NC)C(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29N4OP.2C2HF3O2/c1-28-23(24(26)27)25(30)29-18-11-19-31(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22;2*3-2(4,5)1(6)7/h2-10,12-17,23,28H,11,18-19H2,1H3,(H3-,26,27,29,30);2*(H,6,7)
InChIKeySGRGAZMLUWZIRB-UHFFFAOYSA-N
MW660.55 g/mol
LogP1.94
Rot. Bonds10

About 3-[[3-amino-3-imino-2-(methylamino)propanoyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

3-[[3-amino-3-imino-2-(methylamino)propanoyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 162541866) has the molecular formula C29H31F6N4O5P and a molecular weight of 660.55 g/mol. Its IUPAC name is 3-[[3-amino-3-imino-2-(methylamino)propanoyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[3-amino-3-imino-2-(methylamino)propanoyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
PubChem CID162541866
Molecular FormulaC29H31F6N4O5P
Molecular Weight660.55 g/mol
Exact Mass660.19
IUPAC Name3-[[3-amino-3-imino-2-(methylamino)propanoyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)C(NC)C(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29N4OP.2C2HF3O2/c1-28-23(24(26)27)25(30)29-18-11-19-31(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22;2*3-2(4,5)1(6)7/h2-10,12-17,23,28H,11,18-19H2,1H3,(H3-,26,27,29,30);2*(H,6,7)
InChIKeySGRGAZMLUWZIRB-UHFFFAOYSA-N
XLogP1.94
TPSA168.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.55
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
CID 89462839
diaminomethylidene-methyl-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;bis(2,2,2-trifluoroacetate)
CID 158018859
3-[[2-(dimethylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
CID 89462842
4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium
CID 71535114
3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium;carbanide;diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium
CID 158824632
8-(carboxyamino)octyl-triphenylphosphanium
CID 158859185
(5-carboxy-5,5-difluoropentyl)-triphenylphosphanium
CID 21329542
(6-carboxy-6,6-difluorohexyl)-triphenylphosphanium
CID 21401780
7-(carboxyamino)heptyl-triphenylphosphanium bromide
CID 135362749
3-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethoxy]propyl-triphenylphosphanium dichloride
CID 86274003
N-(2-triphenylphosphaniumylethyl)carbamate
CID 87554015
3-[[2-(methylamino)-2-oxoethyl]amino]propyl-triphenylphosphanium
CID 89463085

Frequently Asked Questions

What is the IUPAC name of 3-[[3-amino-3-imino-2-(methylamino)propanoyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[3-amino-3-imino-2-(methylamino)propanoyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 162541866) is 3-[[3-amino-3-imino-2-(methylamino)propanoyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[3-amino-3-imino-2-(methylamino)propanoyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[3-amino-3-imino-2-(methylamino)propanoyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)C(NC)C(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[3-amino-3-imino-2-(methylamino)propanoyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The InChIKey is SGRGAZMLUWZIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N4OP.2C2HF3O2/c1-28-23(24(26)27)25(30)29-18-11-19-31(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22;2*3-2(4,5)1(6)7/h2-10,12-17,23,28H,11,18-19H2,1H3,(H3-,26,27,29,30);2*(H,6,7).
What are the key properties of 3-[[3-amino-3-imino-2-(methylamino)propanoyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
3-[[3-amino-3-imino-2-(methylamino)propanoyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 660.55 g/mol, XLogP of 1.94, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-amino-3-imino-2-(methylamino)propanoyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162541866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).