3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid

C30H35F3N4O3P+ — CID 89463113

IUPAC3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N(C)CC1(C(=O)NCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H33N4OP.C2HF3O2/c1-32(27(29)30)22-28(18-19-28)26(33)31-20-11-21-34(23-12-5-2-6-13-23,24-14-7-3-8-15-24)25-16-9-4-10-17-25;3-2(4,5)1(6)7/h2-10,12-17H,11,18-22H2,1H3,(H3-,29,30,31,33);(H,6,7)/p+1
InChIKeyQIJSFUBISSXVBO-UHFFFAOYSA-O
MW587.60 g/mol
LogP3.73
Rot. Bonds10

About 3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid

3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid (PubChem CID 89463113) has the molecular formula C30H35F3N4O3P+ and a molecular weight of 587.60 g/mol. Its IUPAC name is 3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid
PubChem CID89463113
Molecular FormulaC30H35F3N4O3P+
Molecular Weight587.60 g/mol
Exact Mass587.24
IUPAC Name3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)N(C)CC1(C(=O)NCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H33N4OP.C2HF3O2/c1-32(27(29)30)22-28(18-19-28)26(33)31-20-11-21-34(23-12-5-2-6-13-23,24-14-7-3-8-15-24)25-16-9-4-10-17-25;3-2(4,5)1(6)7/h2-10,12-17H,11,18-22H2,1H3,(H3-,29,30,31,33);(H,6,7)/p+1
InChIKeyQIJSFUBISSXVBO-UHFFFAOYSA-O
XLogP3.73
TPSA119.51 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.60
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid (CID 89463113) is 3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)N(C)CC1(C(=O)NCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid?
The InChIKey is QIJSFUBISSXVBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H33N4OP.C2HF3O2/c1-32(27(29)30)22-28(18-19-28)26(33)31-20-11-21-34(23-12-5-2-6-13-23,24-14-7-3-8-15-24)25-16-9-4-10-17-25;3-2(4,5)1(6)7/h2-10,12-17H,11,18-22H2,1H3,(H3-,29,30,31,33);(H,6,7)/p+1.
What are the key properties of 3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid?
3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid has a molecular weight of 587.60 g/mol, XLogP of 3.73, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89463113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).