3-[[2-[carbamimidoyl(methyl)amino]acetyl]-methylamino]propyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)

C30H34F6N4O5P+ — CID 86273281

IUPAC3-[[2-[carbamimidoyl(methyl)amino]acetyl]-methylamino]propyl-triphenylphosphanium;bis(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)CC(=O)N(C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H32N4OP.2C2HF3O2/c1-29(25(31)21-30(2)26(27)28)19-12-20-32(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24;2*3-2(4,5)1(6)7/h3-11,13-18H,12,19-21H2,1-2H3,(H3,27,28);2*(H,6,7)/q+1;;
InChIKeyAARHJHURQHVKLJ-UHFFFAOYSA-N
MW675.59 g/mol
LogP3.92
Rot. Bonds9

About 3-[[2-[carbamimidoyl(methyl)amino]acetyl]-methylamino]propyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)

3-[[2-[carbamimidoyl(methyl)amino]acetyl]-methylamino]propyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86273281) has the molecular formula C30H34F6N4O5P+ and a molecular weight of 675.59 g/mol. Its IUPAC name is 3-[[2-[carbamimidoyl(methyl)amino]acetyl]-methylamino]propyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[2-[carbamimidoyl(methyl)amino]acetyl]-methylamino]propyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)
PubChem CID86273281
Molecular FormulaC30H34F6N4O5P+
Molecular Weight675.59 g/mol
Exact Mass675.22
IUPAC Name3-[[2-[carbamimidoyl(methyl)amino]acetyl]-methylamino]propyl-triphenylphosphanium;bis(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)CC(=O)N(C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H32N4OP.2C2HF3O2/c1-29(25(31)21-30(2)26(27)28)19-12-20-32(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24;2*3-2(4,5)1(6)7/h3-11,13-18H,12,19-21H2,1-2H3,(H3,27,28);2*(H,6,7)/q+1;;
InChIKeyAARHJHURQHVKLJ-UHFFFAOYSA-N
XLogP3.92
TPSA148.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.59
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[2-[carbamimidoyl(methyl)amino]acetyl]-methylamino]propyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[2-[carbamimidoyl(methyl)amino]acetyl]-methylamino]propyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid) (CID 86273281) is 3-[[2-[carbamimidoyl(methyl)amino]acetyl]-methylamino]propyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[2-[carbamimidoyl(methyl)amino]acetyl]-methylamino]propyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[2-[carbamimidoyl(methyl)amino]acetyl]-methylamino]propyl-triphenylphosphanium;bis(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)CC(=O)N(C)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[2-[carbamimidoyl(methyl)amino]acetyl]-methylamino]propyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AARHJHURQHVKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OP.2C2HF3O2/c1-29(25(31)21-30(2)26(27)28)19-12-20-32(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24;2*3-2(4,5)1(6)7/h3-11,13-18H,12,19-21H2,1-2H3,(H3,27,28);2*(H,6,7)/q+1;;.
What are the key properties of 3-[[2-[carbamimidoyl(methyl)amino]acetyl]-methylamino]propyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)?
3-[[2-[carbamimidoyl(methyl)amino]acetyl]-methylamino]propyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 675.59 g/mol, XLogP of 3.92, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[carbamimidoyl(methyl)amino]acetyl]-methylamino]propyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86273281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).