[4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate

C30H36F3N4O3P — CID 89462612

IUPAC[4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)N(C)CCCC(=O)NCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36F3N4O3P/c1-37(29(34)35)22-13-20-27(38)36-21-11-12-23-41(24-14-5-2-6-15-24,25-16-7-3-8-17-25,26-18-9-4-10-19-26)40-28(39)30(31,32)33/h2-10,14-19H,11-13,20-23H2,1H3,(H3,34,35)(H,36,38)
InChIKeyMOSYZQQLDCTSCX-UHFFFAOYSA-N
MW588.61 g/mol
LogP4.04
Rot. Bonds13

About [4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate

[4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate (PubChem CID 89462612) has the molecular formula C30H36F3N4O3P and a molecular weight of 588.61 g/mol. Its IUPAC name is [4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
PubChem CID89462612
Molecular FormulaC30H36F3N4O3P
Molecular Weight588.61 g/mol
Exact Mass588.25
IUPAC Name[4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)N(C)CCCC(=O)NCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36F3N4O3P/c1-37(29(34)35)22-13-20-27(38)36-21-11-12-23-41(24-14-5-2-6-15-24,25-16-7-3-8-17-25,26-18-9-4-10-19-26)40-28(39)30(31,32)33/h2-10,14-19H,11-13,20-23H2,1H3,(H3,34,35)(H,36,38)
InChIKeyMOSYZQQLDCTSCX-UHFFFAOYSA-N
XLogP4.04
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.61
LogP ≤ 54.04
H-Bond Donors ≤ 53
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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Related Compounds

4-[4-[Methanehydrazonoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate
CID 89462609
4-[[4-[Carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate
CID 89463050
[4-[[4-[Carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenyl-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 89463051
3-[[1-[[Carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid
CID 89463113
Carbamimidoyl-methyl-[2-(methylamino)-2-oxoethyl]-(3-triphenylphosphaniumylpropyl)azanium;bis(2,2,2-trifluoroacetic acid)
CID 90424722
[3-[[1-[[Carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenyl-lambda5-phosphanyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 117774641
3-[[1-[[Carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 130215755
4-[4-[Carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 130215799
Diaminomethylidene-methyl-[4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]azanium;2,2,2-trifluoroacetate
CID 136607455
Diaminomethylidene-[3,3-dimethyl-4-oxo-4-(4-triphenylphosphaniumylbutylamino)butyl]-methylazanium;2,2,2-trifluoroacetate
CID 136927333
[4-[3-[Carbamimidoyl(methyl)amino]propanoylamino]butyl-triphenyl-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 140797884
Diaminomethylidene-methyl-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;2,2,2-trifluoroacetate
CID 158018859

Frequently Asked Questions

What is the IUPAC name of [4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate (CID 89462612) is [4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate is [H]/N=C(\N)N(C)CCCC(=O)NCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
The InChIKey is MOSYZQQLDCTSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N4O3P/c1-37(29(34)35)22-13-20-27(38)36-21-11-12-23-41(24-14-5-2-6-15-24,25-16-7-3-8-17-25,26-18-9-4-10-19-26)40-28(39)30(31,32)33/h2-10,14-19H,11-13,20-23H2,1H3,(H3,34,35)(H,36,38).
What are the key properties of [4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
[4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate has a molecular weight of 588.61 g/mol, XLogP of 4.04, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89462612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).