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

C34H42F6N4O5P+ — CID 71535113

IUPAC4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]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)CCC(C)(C)C(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H39N4OP.2C2HF3O2/c1-30(2,21-23-34(3)29(31)32)28(35)33-22-13-14-24-36(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27;2*3-2(4,5)1(6)7/h4-12,15-20H,13-14,21-24H2,1-3H3,(H3-,31,32,33,35);2*(H,6,7)/p+1
InChIKeyPOJABMRADBTAJQ-UHFFFAOYSA-O
MW731.70 g/mol
LogP5.39
Rot. Bonds12

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

4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid) (PubChem CID 71535113) has the molecular formula C34H42F6N4O5P+ and a molecular weight of 731.70 g/mol. Its IUPAC name is 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)
PubChem CID71535113
Molecular FormulaC34H42F6N4O5P+
Molecular Weight731.70 g/mol
Exact Mass731.28
IUPAC Name4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]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)CCC(C)(C)C(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H39N4OP.2C2HF3O2/c1-30(2,21-23-34(3)29(31)32)28(35)33-22-13-14-24-36(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27;2*3-2(4,5)1(6)7/h4-12,15-20H,13-14,21-24H2,1-3H3,(H3-,31,32,33,35);2*(H,6,7)/p+1
InChIKeyPOJABMRADBTAJQ-UHFFFAOYSA-O
XLogP5.39
TPSA156.81 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.70
LogP ≤ 55.39
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]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid) (CID 71535113) is 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]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)CCC(C)(C)C(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is POJABMRADBTAJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H39N4OP.2C2HF3O2/c1-30(2,21-23-34(3)29(31)32)28(35)33-22-13-14-24-36(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27;2*3-2(4,5)1(6)7/h4-12,15-20H,13-14,21-24H2,1-3H3,(H3-,31,32,33,35);2*(H,6,7)/p+1.
What are the key properties of 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)?
4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 731.70 g/mol, XLogP of 5.39, 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]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 71535113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).