N,N'-dicyclohexylmethanediimine;4-hexoxybenzoic acid

C26H40N2O3 — CID 158425705

IUPACN,N'-dicyclohexylmethanediimine;4-hexoxybenzoic acid
SMILESC(=NC1CCCCC1)=NC1CCCCC1.CCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H22N2.C13H18O3/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h12-13H,1-10H2;6-9H,2-5,10H2,1H3,(H,14,15)
InChIKeyHBAFDRJFOIPSCK-UHFFFAOYSA-N
MW428.62 g/mol
LogP7.17
Rot. Bonds9

About N,N'-dicyclohexylmethanediimine;4-hexoxybenzoic acid

N,N'-dicyclohexylmethanediimine;4-hexoxybenzoic acid (PubChem CID 158425705) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is N,N'-dicyclohexylmethanediimine;4-hexoxybenzoic acid.

Molecular Properties

Compound NameN,N'-dicyclohexylmethanediimine;4-hexoxybenzoic acid
PubChem CID158425705
Molecular FormulaC26H40N2O3
Molecular Weight428.62 g/mol
Exact Mass428.30
IUPAC NameN,N'-dicyclohexylmethanediimine;4-hexoxybenzoic acid
SMILESC(=NC1CCCCC1)=NC1CCCCC1.CCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H22N2.C13H18O3/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h12-13H,1-10H2;6-9H,2-5,10H2,1H3,(H,14,15)
InChIKeyHBAFDRJFOIPSCK-UHFFFAOYSA-N
XLogP7.17
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-ethylhexanoic acid;4-nonoxybenzoic acid
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4-[2-(4-octoxyphenyl)phenyl]benzoic acid
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N-cyclohexyl-N-methyl-4-pentoxybenzamide
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Frequently Asked Questions

What is the IUPAC name of N,N'-dicyclohexylmethanediimine;4-hexoxybenzoic acid?
The IUPAC name of N,N'-dicyclohexylmethanediimine;4-hexoxybenzoic acid (CID 158425705) is N,N'-dicyclohexylmethanediimine;4-hexoxybenzoic acid.
What is the SMILES notation for N,N'-dicyclohexylmethanediimine;4-hexoxybenzoic acid?
The canonical SMILES for N,N'-dicyclohexylmethanediimine;4-hexoxybenzoic acid is C(=NC1CCCCC1)=NC1CCCCC1.CCCCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of N,N'-dicyclohexylmethanediimine;4-hexoxybenzoic acid?
The InChIKey is HBAFDRJFOIPSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2.C13H18O3/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h12-13H,1-10H2;6-9H,2-5,10H2,1H3,(H,14,15).
What are the key properties of N,N'-dicyclohexylmethanediimine;4-hexoxybenzoic acid?
N,N'-dicyclohexylmethanediimine;4-hexoxybenzoic acid has a molecular weight of 428.62 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dicyclohexylmethanediimine;4-hexoxybenzoic acid is sourced from PubChem (CID 158425705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).