(E)-N-[(E)-(4-hexyl-2,3,5,6-tetramethylphenyl)methylideneamino]heptan-1-imine;methane

C28H56N2 — CID 172941961

IUPAC(E)-N-[(E)-(4-hexyl-2,3,5,6-tetramethylphenyl)methylideneamino]heptan-1-imine;methane
SMILESC.C.C.C.CCCCCC/C=N/N=C/c1c(C)c(C)c(CCCCCC)c(C)c1C
InChIInChI=1S/C24H40N2.4CH4/c1-7-9-11-13-15-17-25-26-18-24-21(5)19(3)23(20(4)22(24)6)16-14-12-10-8-2;;;;/h17-18H,7-16H2,1-6H3;4*1H4/b25-17+,26-18+;;;;
InChIKeyCVCATHHCYDCNJH-HMSANVHHSA-N
MW420.77 g/mol
LogP9.96
Rot. Bonds12

About (E)-N-[(E)-(4-hexyl-2,3,5,6-tetramethylphenyl)methylideneamino]heptan-1-imine;methane

(E)-N-[(E)-(4-hexyl-2,3,5,6-tetramethylphenyl)methylideneamino]heptan-1-imine;methane (PubChem CID 172941961) has the molecular formula C28H56N2 and a molecular weight of 420.77 g/mol. Its IUPAC name is (E)-N-[(E)-(4-hexyl-2,3,5,6-tetramethylphenyl)methylideneamino]heptan-1-imine;methane.

Molecular Properties

Compound Name(E)-N-[(E)-(4-hexyl-2,3,5,6-tetramethylphenyl)methylideneamino]heptan-1-imine;methane
PubChem CID172941961
Molecular FormulaC28H56N2
Molecular Weight420.77 g/mol
Exact Mass420.44
IUPAC Name(E)-N-[(E)-(4-hexyl-2,3,5,6-tetramethylphenyl)methylideneamino]heptan-1-imine;methane
SMILESC.C.C.C.CCCCCC/C=N/N=C/c1c(C)c(C)c(CCCCCC)c(C)c1C
InChIInChI=1S/C24H40N2.4CH4/c1-7-9-11-13-15-17-25-26-18-24-21(5)19(3)23(20(4)22(24)6)16-14-12-10-8-2;;;;/h17-18H,7-16H2,1-6H3;4*1H4/b25-17+,26-18+;;;;
InChIKeyCVCATHHCYDCNJH-HMSANVHHSA-N
XLogP9.96
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.77
LogP ≤ 59.96
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-(4-hexyl-2,3,5,6-tetramethylphenyl)methylideneamino]heptan-1-imine;methane?
The IUPAC name of (E)-N-[(E)-(4-hexyl-2,3,5,6-tetramethylphenyl)methylideneamino]heptan-1-imine;methane (CID 172941961) is (E)-N-[(E)-(4-hexyl-2,3,5,6-tetramethylphenyl)methylideneamino]heptan-1-imine;methane.
What is the SMILES notation for (E)-N-[(E)-(4-hexyl-2,3,5,6-tetramethylphenyl)methylideneamino]heptan-1-imine;methane?
The canonical SMILES for (E)-N-[(E)-(4-hexyl-2,3,5,6-tetramethylphenyl)methylideneamino]heptan-1-imine;methane is C.C.C.C.CCCCCC/C=N/N=C/c1c(C)c(C)c(CCCCCC)c(C)c1C.
What is the InChIKey of (E)-N-[(E)-(4-hexyl-2,3,5,6-tetramethylphenyl)methylideneamino]heptan-1-imine;methane?
The InChIKey is CVCATHHCYDCNJH-HMSANVHHSA-N. The full InChI is InChI=1S/C24H40N2.4CH4/c1-7-9-11-13-15-17-25-26-18-24-21(5)19(3)23(20(4)22(24)6)16-14-12-10-8-2;;;;/h17-18H,7-16H2,1-6H3;4*1H4/b25-17+,26-18+;;;;.
What are the key properties of (E)-N-[(E)-(4-hexyl-2,3,5,6-tetramethylphenyl)methylideneamino]heptan-1-imine;methane?
(E)-N-[(E)-(4-hexyl-2,3,5,6-tetramethylphenyl)methylideneamino]heptan-1-imine;methane has a molecular weight of 420.77 g/mol, XLogP of 9.96, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-(4-hexyl-2,3,5,6-tetramethylphenyl)methylideneamino]heptan-1-imine;methane is sourced from PubChem (CID 172941961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).