N-heptyl-1-[14-(4-heptylimino-1-pyridinyl)tetradecyl]pyridin-4-imine;dihydrochloride

C38H68Cl2N4 — CID 13408489

IUPACN-heptyl-1-[14-(4-heptylimino-1-pyridinyl)tetradecyl]pyridin-4-imine;dihydrochloride
SMILESCCCCCCCN=c1ccn(CCCCCCCCCCCCCCn2ccc(=NCCCCCCC)cc2)cc1.Cl.Cl
InChIInChI=1S/C38H66N4.2ClH/c1-3-5-7-17-21-29-39-37-25-33-41(34-26-37)31-23-19-15-13-11-9-10-12-14-16-20-24-32-42-35-27-38(28-36-42)40-30-22-18-8-6-4-2;;/h25-28,33-36H,3-24,29-32H2,1-2H3;2*1H
InChIKeyOKIDQCNCGHERRL-UHFFFAOYSA-N
MW651.90 g/mol
LogP11.26
Rot. Bonds27

About N-heptyl-1-[14-(4-heptylimino-1-pyridinyl)tetradecyl]pyridin-4-imine;dihydrochloride

N-heptyl-1-[14-(4-heptylimino-1-pyridinyl)tetradecyl]pyridin-4-imine;dihydrochloride (PubChem CID 13408489) has the molecular formula C38H68Cl2N4 and a molecular weight of 651.90 g/mol. Its IUPAC name is N-heptyl-1-[14-(4-heptylimino-1-pyridinyl)tetradecyl]pyridin-4-imine;dihydrochloride.

Molecular Properties

Compound NameN-heptyl-1-[14-(4-heptylimino-1-pyridinyl)tetradecyl]pyridin-4-imine;dihydrochloride
PubChem CID13408489
Molecular FormulaC38H68Cl2N4
Molecular Weight651.90 g/mol
Exact Mass650.48
IUPAC NameN-heptyl-1-[14-(4-heptylimino-1-pyridinyl)tetradecyl]pyridin-4-imine;dihydrochloride
SMILESCCCCCCCN=c1ccn(CCCCCCCCCCCCCCn2ccc(=NCCCCCCC)cc2)cc1.Cl.Cl
InChIInChI=1S/C38H66N4.2ClH/c1-3-5-7-17-21-29-39-37-25-33-41(34-26-37)31-23-19-15-13-11-9-10-12-14-16-20-24-32-42-35-27-38(28-36-42)40-30-22-18-8-6-4-2;;/h25-28,33-36H,3-24,29-32H2,1-2H3;2*1H
InChIKeyOKIDQCNCGHERRL-UHFFFAOYSA-N
XLogP11.26
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.90
LogP ≤ 511.26
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-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride
CID 13408507
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
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-heptyl-1-[14-(4-heptylimino-1-pyridinyl)tetradecyl]pyridin-4-imine;dihydrochloride?
The IUPAC name of N-heptyl-1-[14-(4-heptylimino-1-pyridinyl)tetradecyl]pyridin-4-imine;dihydrochloride (CID 13408489) is N-heptyl-1-[14-(4-heptylimino-1-pyridinyl)tetradecyl]pyridin-4-imine;dihydrochloride.
What is the SMILES notation for N-heptyl-1-[14-(4-heptylimino-1-pyridinyl)tetradecyl]pyridin-4-imine;dihydrochloride?
The canonical SMILES for N-heptyl-1-[14-(4-heptylimino-1-pyridinyl)tetradecyl]pyridin-4-imine;dihydrochloride is CCCCCCCN=c1ccn(CCCCCCCCCCCCCCn2ccc(=NCCCCCCC)cc2)cc1.Cl.Cl.
What is the InChIKey of N-heptyl-1-[14-(4-heptylimino-1-pyridinyl)tetradecyl]pyridin-4-imine;dihydrochloride?
The InChIKey is OKIDQCNCGHERRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66N4.2ClH/c1-3-5-7-17-21-29-39-37-25-33-41(34-26-37)31-23-19-15-13-11-9-10-12-14-16-20-24-32-42-35-27-38(28-36-42)40-30-22-18-8-6-4-2;;/h25-28,33-36H,3-24,29-32H2,1-2H3;2*1H.
What are the key properties of N-heptyl-1-[14-(4-heptylimino-1-pyridinyl)tetradecyl]pyridin-4-imine;dihydrochloride?
N-heptyl-1-[14-(4-heptylimino-1-pyridinyl)tetradecyl]pyridin-4-imine;dihydrochloride has a molecular weight of 651.90 g/mol, XLogP of 11.26, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-1-[14-(4-heptylimino-1-pyridinyl)tetradecyl]pyridin-4-imine;dihydrochloride is sourced from PubChem (CID 13408489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).