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

C32H38F6N4O5P+ — CID 71535111

IUPAC4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-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)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)/p+1
InChIKeyUQGBXWRXMVLXFR-UHFFFAOYSA-O
MW703.64 g/mol
LogP4.75
Rot. Bonds12

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

4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid) (PubChem CID 71535111) has the molecular formula C32H38F6N4O5P+ and a molecular weight of 703.64 g/mol. Its IUPAC name is 4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)
PubChem CID71535111
Molecular FormulaC32H38F6N4O5P+
Molecular Weight703.64 g/mol
Exact Mass703.25
IUPAC Name4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-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)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)/p+1
InChIKeyUQGBXWRXMVLXFR-UHFFFAOYSA-O
XLogP4.75
TPSA156.81 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.64
LogP ≤ 54.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid) (CID 71535111) is 4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-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)CCCC(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UQGBXWRXMVLXFR-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)?
4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 703.64 g/mol, XLogP of 4.75, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 71535111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).