(2-amino-2-oxoethyl)-carbamimidoyl-methyl-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid)

C29H33F6N4O5P+2 — CID 90424048

IUPAC(2-amino-2-oxoethyl)-carbamimidoyl-methyl-(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(N)=O
InChIInChI=1S/C25H30N4OP.2C2HF3O2/c1-29(25(27)28,20-24(26)30)18-11-19-31(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23;2*3-2(4,5)1(6)7/h2-10,12-17H,11,18-20H2,1H3,(H4-,26,27,28,30);2*(H,6,7)/q+1;;/p+1
InChIKeyIXKZSNFLSKBYGK-UHFFFAOYSA-O
MW662.57 g/mol
LogP3.46
Rot. Bonds9

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

(2-amino-2-oxoethyl)-carbamimidoyl-methyl-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid) (PubChem CID 90424048) has the molecular formula C29H33F6N4O5P+2 and a molecular weight of 662.57 g/mol. Its IUPAC name is (2-amino-2-oxoethyl)-carbamimidoyl-methyl-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2-amino-2-oxoethyl)-carbamimidoyl-methyl-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid)
PubChem CID90424048
Molecular FormulaC29H33F6N4O5P+2
Molecular Weight662.57 g/mol
Exact Mass662.21
IUPAC Name(2-amino-2-oxoethyl)-carbamimidoyl-methyl-(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(N)=O
InChIInChI=1S/C25H30N4OP.2C2HF3O2/c1-29(25(27)28,20-24(26)30)18-11-19-31(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23;2*3-2(4,5)1(6)7/h2-10,12-17H,11,18-20H2,1H3,(H4-,26,27,28,30);2*(H,6,7)/q+1;;/p+1
InChIKeyIXKZSNFLSKBYGK-UHFFFAOYSA-O
XLogP3.46
TPSA167.56 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.57
LogP ≤ 53.46
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 (2-amino-2-oxoethyl)-carbamimidoyl-methyl-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2-amino-2-oxoethyl)-carbamimidoyl-methyl-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid) (CID 90424048) is (2-amino-2-oxoethyl)-carbamimidoyl-methyl-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2-amino-2-oxoethyl)-carbamimidoyl-methyl-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2-amino-2-oxoethyl)-carbamimidoyl-methyl-(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(N)=O.
What is the InChIKey of (2-amino-2-oxoethyl)-carbamimidoyl-methyl-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IXKZSNFLSKBYGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30N4OP.2C2HF3O2/c1-29(25(27)28,20-24(26)30)18-11-19-31(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23;2*3-2(4,5)1(6)7/h2-10,12-17H,11,18-20H2,1H3,(H4-,26,27,28,30);2*(H,6,7)/q+1;;/p+1.
What are the key properties of (2-amino-2-oxoethyl)-carbamimidoyl-methyl-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid)?
(2-amino-2-oxoethyl)-carbamimidoyl-methyl-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 662.57 g/mol, XLogP of 3.46, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl)-carbamimidoyl-methyl-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 90424048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).