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

C32H35F6N4O5P — CID 130215755

IUPAC3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]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)N(C)CC1(C(=O)NCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H33N4OP.2C2HF3O2/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;2*3-2(4,5)1(6)7/h2-10,12-17H,11,18-22H2,1H3,(H3-,29,30,31,33);2*(H,6,7)
InChIKeyQLLULEMJGWWDTF-UHFFFAOYSA-N
MW700.62 g/mol
LogP3.02
Rot. Bonds10

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

3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 130215755) has the molecular formula C32H35F6N4O5P and a molecular weight of 700.62 g/mol. Its IUPAC name is 3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
PubChem CID130215755
Molecular FormulaC32H35F6N4O5P
Molecular Weight700.62 g/mol
Exact Mass700.22
IUPAC Name3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]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)N(C)CC1(C(=O)NCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H33N4OP.2C2HF3O2/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;2*3-2(4,5)1(6)7/h2-10,12-17H,11,18-22H2,1H3,(H3-,29,30,31,33);2*(H,6,7)
InChIKeyQLLULEMJGWWDTF-UHFFFAOYSA-N
XLogP3.02
TPSA159.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.62
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-trifluoroacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 130215755) is 3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]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)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-trifluoroacetate;2,2,2-trifluoroacetic acid?
The InChIKey is QLLULEMJGWWDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N4OP.2C2HF3O2/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;2*3-2(4,5)1(6)7/h2-10,12-17H,11,18-22H2,1H3,(H3-,29,30,31,33);2*(H,6,7).
What are the key properties of 3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
3-[[1-[[carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 700.62 g/mol, XLogP of 3.02, 10 rotatable bonds, 4 hydrogen bond donors, and 5 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-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 130215755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).