carbanide;(1Z,3E)-2-(2,2-dimethylpropyliminomethyl)-5,5,5-trifluoro-4-methanimidoylpenta-1,3-diene-1,3-diamine;yttrium

C13H22F3N4Y- — CID 177052633

IUPACcarbanide;(1Z,3E)-2-(2,2-dimethylpropyliminomethyl)-5,5,5-trifluoro-4-methanimidoylpenta-1,3-diene-1,3-diamine;yttrium
SMILES[CH3-].[H]/N=C/C(=C(N)/C(=C/N)/C=N/CC(C)(C)C)C(F)(F)F.[Y]
InChIInChI=1S/C12H19F3N4.CH3.Y/c1-11(2,3)7-19-6-8(4-16)10(18)9(5-17)12(13,14)15;;/h4-6,17H,7,16,18H2,1-3H3;1H3;/q;-1;/b8-4+,10-9+,17-5+,19-6+;;
InChIKeyACVACTNWLOVQQD-KVWBAGCUSA-N
MW380.25 g/mol
LogP2.82
Rot. Bonds4

About carbanide;(1Z,3E)-2-(2,2-dimethylpropyliminomethyl)-5,5,5-trifluoro-4-methanimidoylpenta-1,3-diene-1,3-diamine;yttrium

carbanide;(1Z,3E)-2-(2,2-dimethylpropyliminomethyl)-5,5,5-trifluoro-4-methanimidoylpenta-1,3-diene-1,3-diamine;yttrium (PubChem CID 177052633) has the molecular formula C13H22F3N4Y- and a molecular weight of 380.25 g/mol. Its IUPAC name is carbanide;(1Z,3E)-2-(2,2-dimethylpropyliminomethyl)-5,5,5-trifluoro-4-methanimidoylpenta-1,3-diene-1,3-diamine;yttrium.

Molecular Properties

Compound Namecarbanide;(1Z,3E)-2-(2,2-dimethylpropyliminomethyl)-5,5,5-trifluoro-4-methanimidoylpenta-1,3-diene-1,3-diamine;yttrium
PubChem CID177052633
Molecular FormulaC13H22F3N4Y-
Molecular Weight380.25 g/mol
Exact Mass380.09
IUPAC Namecarbanide;(1Z,3E)-2-(2,2-dimethylpropyliminomethyl)-5,5,5-trifluoro-4-methanimidoylpenta-1,3-diene-1,3-diamine;yttrium
SMILES[CH3-].[H]/N=C/C(=C(N)/C(=C/N)/C=N/CC(C)(C)C)C(F)(F)F.[Y]
InChIInChI=1S/C12H19F3N4.CH3.Y/c1-11(2,3)7-19-6-8(4-16)10(18)9(5-17)12(13,14)15;;/h4-6,17H,7,16,18H2,1-3H3;1H3;/q;-1;/b8-4+,10-9+,17-5+,19-6+;;
InChIKeyACVACTNWLOVQQD-KVWBAGCUSA-N
XLogP2.82
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;(1Z,3E)-2-(2,2-dimethylpropyliminomethyl)-5,5,5-trifluoro-4-methanimidoylpenta-1,3-diene-1,3-diamine;yttrium?
The IUPAC name of carbanide;(1Z,3E)-2-(2,2-dimethylpropyliminomethyl)-5,5,5-trifluoro-4-methanimidoylpenta-1,3-diene-1,3-diamine;yttrium (CID 177052633) is carbanide;(1Z,3E)-2-(2,2-dimethylpropyliminomethyl)-5,5,5-trifluoro-4-methanimidoylpenta-1,3-diene-1,3-diamine;yttrium.
What is the SMILES notation for carbanide;(1Z,3E)-2-(2,2-dimethylpropyliminomethyl)-5,5,5-trifluoro-4-methanimidoylpenta-1,3-diene-1,3-diamine;yttrium?
The canonical SMILES for carbanide;(1Z,3E)-2-(2,2-dimethylpropyliminomethyl)-5,5,5-trifluoro-4-methanimidoylpenta-1,3-diene-1,3-diamine;yttrium is [CH3-].[H]/N=C/C(=C(N)/C(=C/N)/C=N/CC(C)(C)C)C(F)(F)F.[Y].
What is the InChIKey of carbanide;(1Z,3E)-2-(2,2-dimethylpropyliminomethyl)-5,5,5-trifluoro-4-methanimidoylpenta-1,3-diene-1,3-diamine;yttrium?
The InChIKey is ACVACTNWLOVQQD-KVWBAGCUSA-N. The full InChI is InChI=1S/C12H19F3N4.CH3.Y/c1-11(2,3)7-19-6-8(4-16)10(18)9(5-17)12(13,14)15;;/h4-6,17H,7,16,18H2,1-3H3;1H3;/q;-1;/b8-4+,10-9+,17-5+,19-6+;;.
What are the key properties of carbanide;(1Z,3E)-2-(2,2-dimethylpropyliminomethyl)-5,5,5-trifluoro-4-methanimidoylpenta-1,3-diene-1,3-diamine;yttrium?
carbanide;(1Z,3E)-2-(2,2-dimethylpropyliminomethyl)-5,5,5-trifluoro-4-methanimidoylpenta-1,3-diene-1,3-diamine;yttrium has a molecular weight of 380.25 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(1Z,3E)-2-(2,2-dimethylpropyliminomethyl)-5,5,5-trifluoro-4-methanimidoylpenta-1,3-diene-1,3-diamine;yttrium is sourced from PubChem (CID 177052633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).