5-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]pentyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)

C35H44F6N4O5P+ — CID 86273521

IUPAC5-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]pentyl-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)NCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H41N4OP.2C2HF3O2/c1-31(2,22-24-35(3)30(32)33)29(36)34-23-14-7-15-25-37(26-16-8-4-9-17-26,27-18-10-5-11-19-27)28-20-12-6-13-21-28;2*3-2(4,5)1(6)7/h4-6,8-13,16-21H,7,14-15,22-25H2,1-3H3,(H3-,32,33,34,36);2*(H,6,7)/p+1
InChIKeyDXNIXRXPRDGUNB-UHFFFAOYSA-O
MW745.72 g/mol
LogP5.78
Rot. Bonds13

About 5-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]pentyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)

5-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]pentyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86273521) has the molecular formula C35H44F6N4O5P+ and a molecular weight of 745.72 g/mol. Its IUPAC name is 5-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]pentyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]pentyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)
PubChem CID86273521
Molecular FormulaC35H44F6N4O5P+
Molecular Weight745.72 g/mol
Exact Mass745.29
IUPAC Name5-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]pentyl-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)NCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H41N4OP.2C2HF3O2/c1-31(2,22-24-35(3)30(32)33)29(36)34-23-14-7-15-25-37(26-16-8-4-9-17-26,27-18-10-5-11-19-27)28-20-12-6-13-21-28;2*3-2(4,5)1(6)7/h4-6,8-13,16-21H,7,14-15,22-25H2,1-3H3,(H3-,32,33,34,36);2*(H,6,7)/p+1
InChIKeyDXNIXRXPRDGUNB-UHFFFAOYSA-O
XLogP5.78
TPSA156.81 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.72
LogP ≤ 55.78
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'}

Analyze 5-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]pentyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]pentyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]pentyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid) (CID 86273521) is 5-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]pentyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]pentyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]pentyl-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)NCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]pentyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DXNIXRXPRDGUNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H41N4OP.2C2HF3O2/c1-31(2,22-24-35(3)30(32)33)29(36)34-23-14-7-15-25-37(26-16-8-4-9-17-26,27-18-10-5-11-19-27)28-20-12-6-13-21-28;2*3-2(4,5)1(6)7/h4-6,8-13,16-21H,7,14-15,22-25H2,1-3H3,(H3-,32,33,34,36);2*(H,6,7)/p+1.
What are the key properties of 5-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]pentyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)?
5-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]pentyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 745.72 g/mol, XLogP of 5.78, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]pentyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86273521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).