N'-[12-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]dodecyl]-4-(trifluoromethyl)benzenecarboximidamide;dihydrochloride

C28H38Cl2F6N4 — CID 52944106

IUPACN'-[12-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]dodecyl]-4-(trifluoromethyl)benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\CCCCCCCCCCCC/N=C(\N)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H36F6N4.2ClH/c29-27(30,31)23-15-11-21(12-16-23)25(35)37-19-9-7-5-3-1-2-4-6-8-10-20-38-26(36)22-13-17-24(18-14-22)28(32,33)34;;/h11-18H,1-10,19-20H2,(H2,35,37)(H2,36,38);2*1H
InChIKeyMZFVQFXWZBICRK-UHFFFAOYSA-N
MW615.53 g/mol
LogP8.58
Rot. Bonds15

About N'-[12-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]dodecyl]-4-(trifluoromethyl)benzenecarboximidamide;dihydrochloride

N'-[12-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]dodecyl]-4-(trifluoromethyl)benzenecarboximidamide;dihydrochloride (PubChem CID 52944106) has the molecular formula C28H38Cl2F6N4 and a molecular weight of 615.53 g/mol. Its IUPAC name is N'-[12-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]dodecyl]-4-(trifluoromethyl)benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[12-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]dodecyl]-4-(trifluoromethyl)benzenecarboximidamide;dihydrochloride
PubChem CID52944106
Molecular FormulaC28H38Cl2F6N4
Molecular Weight615.53 g/mol
Exact Mass614.24
IUPAC NameN'-[12-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]dodecyl]-4-(trifluoromethyl)benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\CCCCCCCCCCCC/N=C(\N)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H36F6N4.2ClH/c29-27(30,31)23-15-11-21(12-16-23)25(35)37-19-9-7-5-3-1-2-4-6-8-10-20-38-26(36)22-13-17-24(18-14-22)28(32,33)34;;/h11-18H,1-10,19-20H2,(H2,35,37)(H2,36,38);2*1H
InChIKeyMZFVQFXWZBICRK-UHFFFAOYSA-N
XLogP8.58
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.53
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[12-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]dodecyl]-4-(trifluoromethyl)benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-[12-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]dodecyl]-4-(trifluoromethyl)benzenecarboximidamide;dihydrochloride (CID 52944106) is N'-[12-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]dodecyl]-4-(trifluoromethyl)benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-[12-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]dodecyl]-4-(trifluoromethyl)benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-[12-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]dodecyl]-4-(trifluoromethyl)benzenecarboximidamide;dihydrochloride is Cl.Cl.N/C(=N\CCCCCCCCCCCC/N=C(\N)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-[12-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]dodecyl]-4-(trifluoromethyl)benzenecarboximidamide;dihydrochloride?
The InChIKey is MZFVQFXWZBICRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F6N4.2ClH/c29-27(30,31)23-15-11-21(12-16-23)25(35)37-19-9-7-5-3-1-2-4-6-8-10-20-38-26(36)22-13-17-24(18-14-22)28(32,33)34;;/h11-18H,1-10,19-20H2,(H2,35,37)(H2,36,38);2*1H.
What are the key properties of N'-[12-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]dodecyl]-4-(trifluoromethyl)benzenecarboximidamide;dihydrochloride?
N'-[12-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]dodecyl]-4-(trifluoromethyl)benzenecarboximidamide;dihydrochloride has a molecular weight of 615.53 g/mol, XLogP of 8.58, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[12-[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino]dodecyl]-4-(trifluoromethyl)benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 52944106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).