carbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid)

C30H35F6N4O5P+2 — CID 90424722

IUPACcarbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;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)(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NC
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-,27,28,29,31);2*(H,6,7)/q+1;;/p+1
InChIKeyUEBFUFMHEMJKFO-UHFFFAOYSA-O
MW676.60 g/mol
LogP3.72
Rot. Bonds9

About carbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid)

carbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid) (PubChem CID 90424722) has the molecular formula C30H35F6N4O5P+2 and a molecular weight of 676.60 g/mol. Its IUPAC name is carbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namecarbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid)
PubChem CID90424722
Molecular FormulaC30H35F6N4O5P+2
Molecular Weight676.60 g/mol
Exact Mass676.22
IUPAC Namecarbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;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)(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NC
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-,27,28,29,31);2*(H,6,7)/q+1;;/p+1
InChIKeyUEBFUFMHEMJKFO-UHFFFAOYSA-O
XLogP3.72
TPSA153.57 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.60
LogP ≤ 53.72
H-Bond Donors ≤ 55
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of carbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid) (CID 90424722) is carbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for carbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for carbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;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)(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NC.
What is the InChIKey of carbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UEBFUFMHEMJKFO-UHFFFAOYSA-O. 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-,27,28,29,31);2*(H,6,7)/q+1;;/p+1.
What are the key properties of carbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid)?
carbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 676.60 g/mol, XLogP of 3.72, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 90424722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).