4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C32H37F6N4O5P — CID 130215799

IUPAC4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-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)CCCC(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H35N4OP.2C2HF3O2/c1-32(28(29)30)22-13-20-27(33)31-21-11-12-23-34(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;2*3-2(4,5)1(6)7/h2-10,14-19H,11-13,20-23H2,1H3,(H3-,29,30,31,33);2*(H,6,7)
InChIKeyUQGBXWRXMVLXFR-UHFFFAOYSA-N
MW702.63 g/mol
LogP3.41
Rot. Bonds12

About 4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 130215799) has the molecular formula C32H37F6N4O5P and a molecular weight of 702.63 g/mol. Its IUPAC name is 4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
PubChem CID130215799
Molecular FormulaC32H37F6N4O5P
Molecular Weight702.63 g/mol
Exact Mass702.24
IUPAC Name4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-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)CCCC(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H35N4OP.2C2HF3O2/c1-32(28(29)30)22-13-20-27(33)31-21-11-12-23-34(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;2*3-2(4,5)1(6)7/h2-10,14-19H,11-13,20-23H2,1H3,(H3-,29,30,31,33);2*(H,6,7)
InChIKeyUQGBXWRXMVLXFR-UHFFFAOYSA-N
XLogP3.41
TPSA159.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.63
LogP ≤ 53.41
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 4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 130215799) is 4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-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)CCCC(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The InChIKey is UQGBXWRXMVLXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N4OP.2C2HF3O2/c1-32(28(29)30)22-13-20-27(33)31-21-11-12-23-34(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;2*3-2(4,5)1(6)7/h2-10,14-19H,11-13,20-23H2,1H3,(H3-,29,30,31,33);2*(H,6,7).
What are the key properties of 4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 702.63 g/mol, XLogP of 3.41, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 130215799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).