2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid)

C25H32F6N6O4 — CID 159968518

IUPAC2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid)
SMILESNC(N)=NCCc1ccc(CCCc2ccc(CCN=C(N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N6.2C2HF3O2/c22-20(23)26-14-12-18-8-4-16(5-9-18)2-1-3-17-6-10-19(11-7-17)13-15-27-21(24)25;2*3-2(4,5)1(6)7/h4-11H,1-3,12-15H2,(H4,22,23,26)(H4,24,25,27);2*(H,6,7)
InChIKeyMYRIFNZIXSXVLT-UHFFFAOYSA-N
MW594.56 g/mol
LogP2.76
Rot. Bonds10

About 2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid)

2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159968518) has the molecular formula C25H32F6N6O4 and a molecular weight of 594.56 g/mol. Its IUPAC name is 2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID159968518
Molecular FormulaC25H32F6N6O4
Molecular Weight594.56 g/mol
Exact Mass594.24
IUPAC Name2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid)
SMILESNC(N)=NCCc1ccc(CCCc2ccc(CCN=C(N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N6.2C2HF3O2/c22-20(23)26-14-12-18-8-4-16(5-9-18)2-1-3-17-6-10-19(11-7-17)13-15-27-21(24)25;2*3-2(4,5)1(6)7/h4-11H,1-3,12-15H2,(H4,22,23,26)(H4,24,25,27);2*(H,6,7)
InChIKeyMYRIFNZIXSXVLT-UHFFFAOYSA-N
XLogP2.76
TPSA203.40 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.56
LogP ≤ 52.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid) (CID 159968518) is 2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid) is NC(N)=NCCc1ccc(CCCc2ccc(CCN=C(N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MYRIFNZIXSXVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6.2C2HF3O2/c22-20(23)26-14-12-18-8-4-16(5-9-18)2-1-3-17-6-10-19(11-7-17)13-15-27-21(24)25;2*3-2(4,5)1(6)7/h4-11H,1-3,12-15H2,(H4,22,23,26)(H4,24,25,27);2*(H,6,7).
What are the key properties of 2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid)?
2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 594.56 g/mol, XLogP of 2.76, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-[4-[2-(diaminomethylideneamino)ethyl]phenyl]propyl]phenyl]ethyl]guanidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159968518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).