bis(4,4-dihexylpyridin-1-amine);octane

C42H82N4 — CID 175314408

IUPACbis(4,4-dihexylpyridin-1-amine);octane
SMILESCCCCCCC1(CCCCCC)C=CN(N)C=C1.CCCCCCC1(CCCCCC)C=CN(N)C=C1.CCCCCCCC
InChIInChI=1S/2C17H32N2.C8H18/c2*1-3-5-7-9-11-17(12-10-8-6-4-2)13-15-19(18)16-14-17;1-3-5-7-8-6-4-2/h2*13-16H,3-12,18H2,1-2H3;3-8H2,1-2H3
InChIKeyFUDIHPNQJIAYJU-UHFFFAOYSA-N
MW643.15 g/mol
LogP13.63
Rot. Bonds25

About bis(4,4-dihexylpyridin-1-amine);octane

bis(4,4-dihexylpyridin-1-amine);octane (PubChem CID 175314408) has the molecular formula C42H82N4 and a molecular weight of 643.15 g/mol. Its IUPAC name is bis(4,4-dihexylpyridin-1-amine);octane.

Molecular Properties

Compound Namebis(4,4-dihexylpyridin-1-amine);octane
PubChem CID175314408
Molecular FormulaC42H82N4
Molecular Weight643.15 g/mol
Exact Mass642.65
IUPAC Namebis(4,4-dihexylpyridin-1-amine);octane
SMILESCCCCCCC1(CCCCCC)C=CN(N)C=C1.CCCCCCC1(CCCCCC)C=CN(N)C=C1.CCCCCCCC
InChIInChI=1S/2C17H32N2.C8H18/c2*1-3-5-7-9-11-17(12-10-8-6-4-2)13-15-19(18)16-14-17;1-3-5-7-8-6-4-2/h2*13-16H,3-12,18H2,1-2H3;3-8H2,1-2H3
InChIKeyFUDIHPNQJIAYJU-UHFFFAOYSA-N
XLogP13.63
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.15
LogP ≤ 513.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(4,4-dihexylpyridin-1-amine);octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptadecane;hydrazine
CID 174880698
methanamine;tris(octane)
CID 173014836
decane;methanamine
CID 159574300
methanamine;octane
CID 174301406
methanamine;nonane
CID 155694820
hydrazine;pentadecane
CID 174880620
dohexacontane
CID 522644
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
henoctacontane
CID 22086342

Frequently Asked Questions

What is the IUPAC name of bis(4,4-dihexylpyridin-1-amine);octane?
The IUPAC name of bis(4,4-dihexylpyridin-1-amine);octane (CID 175314408) is bis(4,4-dihexylpyridin-1-amine);octane.
What is the SMILES notation for bis(4,4-dihexylpyridin-1-amine);octane?
The canonical SMILES for bis(4,4-dihexylpyridin-1-amine);octane is CCCCCCC1(CCCCCC)C=CN(N)C=C1.CCCCCCC1(CCCCCC)C=CN(N)C=C1.CCCCCCCC.
What is the InChIKey of bis(4,4-dihexylpyridin-1-amine);octane?
The InChIKey is FUDIHPNQJIAYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H32N2.C8H18/c2*1-3-5-7-9-11-17(12-10-8-6-4-2)13-15-19(18)16-14-17;1-3-5-7-8-6-4-2/h2*13-16H,3-12,18H2,1-2H3;3-8H2,1-2H3.
What are the key properties of bis(4,4-dihexylpyridin-1-amine);octane?
bis(4,4-dihexylpyridin-1-amine);octane has a molecular weight of 643.15 g/mol, XLogP of 13.63, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4-dihexylpyridin-1-amine);octane is sourced from PubChem (CID 175314408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).