1-(3-aminopropyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)

C13H22F6N4O4 — CID 24879371

IUPAC1-(3-aminopropyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)=CC/N=C(\N)NCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H20N4.2C2HF3O2/c1-8(2)4-7-13-9(11)12-6-3-5-10;2*3-2(4,5)1(6)7/h4H,3,5-7,10H2,1-2H3,(H3,11,12,13);2*(H,6,7)
InChIKeyOFYUQRZVCFLISI-UHFFFAOYSA-N
MW412.33 g/mol
LogP1.47
Rot. Bonds5

About 1-(3-aminopropyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)

1-(3-aminopropyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 24879371) has the molecular formula C13H22F6N4O4 and a molecular weight of 412.33 g/mol. Its IUPAC name is 1-(3-aminopropyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(3-aminopropyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID24879371
Molecular FormulaC13H22F6N4O4
Molecular Weight412.33 g/mol
Exact Mass412.15
IUPAC Name1-(3-aminopropyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)=CC/N=C(\N)NCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H20N4.2C2HF3O2/c1-8(2)4-7-13-9(11)12-6-3-5-10;2*3-2(4,5)1(6)7/h4H,3,5-7,10H2,1-2H3,(H3,11,12,13);2*(H,6,7)
InChIKeyOFYUQRZVCFLISI-UHFFFAOYSA-N
XLogP1.47
TPSA151.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 51.47
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-Aminoethyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)
CID 24879369
1-[4-(Diaminomethylideneamino)butyl]-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)
CID 44221327
1-[3-(3-Aminopropylamino)propyl]-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)
CID 44222463
1-[8-[8-(Diaminomethylideneamino)octylamino]octyl]-2-(3-methylbut-2-enyl)guanidine;tris(2,2,2-trifluoroacetic acid)
CID 44222829

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(3-aminopropyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid) (CID 24879371) is 1-(3-aminopropyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(3-aminopropyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(3-aminopropyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid) is CC(C)=CC/N=C(\N)NCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-aminopropyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OFYUQRZVCFLISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4.2C2HF3O2/c1-8(2)4-7-13-9(11)12-6-3-5-10;2*3-2(4,5)1(6)7/h4H,3,5-7,10H2,1-2H3,(H3,11,12,13);2*(H,6,7).
What are the key properties of 1-(3-aminopropyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid)?
1-(3-aminopropyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 412.33 g/mol, XLogP of 1.47, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-2-(3-methylbut-2-enyl)guanidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 24879371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).