N-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride

C32H56Cl2N4 — CID 13408507

IUPACN-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride
SMILESCCCCCCCCN=c1ccn(CCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.Cl.Cl
InChIInChI=1S/C32H54N4.2ClH/c1-3-5-7-9-11-15-23-33-31-19-27-35(28-20-31)25-17-13-14-18-26-36-29-21-32(22-30-36)34-24-16-12-10-8-6-4-2;;/h19-22,27-30H,3-18,23-26H2,1-2H3;2*1H
InChIKeyIXIZSOBFRZQPSF-UHFFFAOYSA-N
MW567.73 g/mol
LogP8.92
Rot. Bonds21

About N-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride

N-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride (PubChem CID 13408507) has the molecular formula C32H56Cl2N4 and a molecular weight of 567.73 g/mol. Its IUPAC name is N-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride.

Molecular Properties

Compound NameN-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride
PubChem CID13408507
Molecular FormulaC32H56Cl2N4
Molecular Weight567.73 g/mol
Exact Mass566.39
IUPAC NameN-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride
SMILESCCCCCCCCN=c1ccn(CCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.Cl.Cl
InChIInChI=1S/C32H54N4.2ClH/c1-3-5-7-9-11-15-23-33-31-19-27-35(28-20-31)25-17-13-14-18-26-36-29-21-32(22-30-36)34-24-16-12-10-8-6-4-2;;/h19-22,27-30H,3-18,23-26H2,1-2H3;2*1H
InChIKeyIXIZSOBFRZQPSF-UHFFFAOYSA-N
XLogP8.92
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Octenidine Hydrochloride
CID 51166
Octenidine
CID 51167
Pirtenidine Hydrochloride
CID 151111
N-(1-Octyl-4(1H)-pyridinylidene)-1-octanamine
CID 65879
N-heptyl-1-[10-(4-heptylimino-1-pyridyl)decyl]pyridin-4-imine dihydrochloride
CID 13408485
N-hexyl-1-octylpyridin-4-imine;hydrochloride
CID 14198624
N-hexyl-1-nonylpyridin-4-imine;hydrochloride
CID 14198626
N-hexyl-1-[14-(4-hexylimino-1-pyridinyl)tetradecyl]pyridin-4-imine;dihydrochloride
CID 13408471
1,1'-(Octane-1,8-diyl)bis(N-heptylpyridin-4(1H)-imine)--hydrogen chloride (1/2)
CID 13408481
1,1'-(Dodecane-1,12-diyl)bis(N-heptylpyridin-4(1H)-imine)--hydrogen chloride (1/2)
CID 13408487
1,1'-(Tetradecane-1,14-diyl)bis(N-heptylpyridin-4(1H)-imine)--hydrogen chloride (1/2)
CID 13408489
N-octyl-1-[8-(4-octylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrochloride
CID 13408511

Frequently Asked Questions

What is the IUPAC name of N-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride?
The IUPAC name of N-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride (CID 13408507) is N-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride.
What is the SMILES notation for N-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride?
The canonical SMILES for N-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride is CCCCCCCCN=c1ccn(CCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.Cl.Cl.
What is the InChIKey of N-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride?
The InChIKey is IXIZSOBFRZQPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N4.2ClH/c1-3-5-7-9-11-15-23-33-31-19-27-35(28-20-31)25-17-13-14-18-26-36-29-21-32(22-30-36)34-24-16-12-10-8-6-4-2;;/h19-22,27-30H,3-18,23-26H2,1-2H3;2*1H.
What are the key properties of N-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride?
N-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride has a molecular weight of 567.73 g/mol, XLogP of 8.92, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride is sourced from PubChem (CID 13408507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).