N-(2-ethylhexyl)-1-[9-[4-(2-ethylhexylimino)-1-pyridinyl]nonyl]pyridin-4-imine

C35H60N4 — CID 13408500

IUPACN-(2-ethylhexyl)-1-[9-[4-(2-ethylhexylimino)-1-pyridinyl]nonyl]pyridin-4-imine
SMILESCCCCC(CC)CN=c1ccn(CCCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C35H60N4/c1-5-9-18-32(7-3)30-36-34-20-26-38(27-21-34)24-16-14-12-11-13-15-17-25-39-28-22-35(23-29-39)37-31-33(8-4)19-10-6-2/h20-23,26-29,32-33H,5-19,24-25,30-31H2,1-4H3
InChIKeyZNJZSFOZSHQAAY-UHFFFAOYSA-N
MW536.89 g/mol
LogP8.95
Rot. Bonds22

About N-(2-ethylhexyl)-1-[9-[4-(2-ethylhexylimino)-1-pyridinyl]nonyl]pyridin-4-imine

N-(2-ethylhexyl)-1-[9-[4-(2-ethylhexylimino)-1-pyridinyl]nonyl]pyridin-4-imine (PubChem CID 13408500) has the molecular formula C35H60N4 and a molecular weight of 536.89 g/mol. Its IUPAC name is N-(2-ethylhexyl)-1-[9-[4-(2-ethylhexylimino)-1-pyridinyl]nonyl]pyridin-4-imine.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1-[9-[4-(2-ethylhexylimino)-1-pyridinyl]nonyl]pyridin-4-imine
PubChem CID13408500
Molecular FormulaC35H60N4
Molecular Weight536.89 g/mol
Exact Mass536.48
IUPAC NameN-(2-ethylhexyl)-1-[9-[4-(2-ethylhexylimino)-1-pyridinyl]nonyl]pyridin-4-imine
SMILESCCCCC(CC)CN=c1ccn(CCCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C35H60N4/c1-5-9-18-32(7-3)30-36-34-20-26-38(27-21-34)24-16-14-12-11-13-15-17-25-39-28-22-35(23-29-39)37-31-33(8-4)19-10-6-2/h20-23,26-29,32-33H,5-19,24-25,30-31H2,1-4H3
InChIKeyZNJZSFOZSHQAAY-UHFFFAOYSA-N
XLogP8.95
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.89
LogP ≤ 58.95
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
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
1,1'-(Dodecane-1,12-diyl)bis[N-(2-ethylhexyl)pyridin-4(1H)-imine]--hydrogen bromide (1/2)
CID 13408505
N-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride
CID 13408507
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
1,1'-(Octane-1,8-diyl)bis[N-(2-ethylhexyl)pyridin-4(1H)-imine]--hydrogen bromide (1/2)
CID 13408499
1,1'-(Decane-1,10-diyl)bis[N-(2-ethylhexyl)pyridin-4(1H)-imine]--hydrogen bromide (1/2)
CID 13408503

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-1-[9-[4-(2-ethylhexylimino)-1-pyridinyl]nonyl]pyridin-4-imine?
The IUPAC name of N-(2-ethylhexyl)-1-[9-[4-(2-ethylhexylimino)-1-pyridinyl]nonyl]pyridin-4-imine (CID 13408500) is N-(2-ethylhexyl)-1-[9-[4-(2-ethylhexylimino)-1-pyridinyl]nonyl]pyridin-4-imine.
What is the SMILES notation for N-(2-ethylhexyl)-1-[9-[4-(2-ethylhexylimino)-1-pyridinyl]nonyl]pyridin-4-imine?
The canonical SMILES for N-(2-ethylhexyl)-1-[9-[4-(2-ethylhexylimino)-1-pyridinyl]nonyl]pyridin-4-imine is CCCCC(CC)CN=c1ccn(CCCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1.
What is the InChIKey of N-(2-ethylhexyl)-1-[9-[4-(2-ethylhexylimino)-1-pyridinyl]nonyl]pyridin-4-imine?
The InChIKey is ZNJZSFOZSHQAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N4/c1-5-9-18-32(7-3)30-36-34-20-26-38(27-21-34)24-16-14-12-11-13-15-17-25-39-28-22-35(23-29-39)37-31-33(8-4)19-10-6-2/h20-23,26-29,32-33H,5-19,24-25,30-31H2,1-4H3.
What are the key properties of N-(2-ethylhexyl)-1-[9-[4-(2-ethylhexylimino)-1-pyridinyl]nonyl]pyridin-4-imine?
N-(2-ethylhexyl)-1-[9-[4-(2-ethylhexylimino)-1-pyridinyl]nonyl]pyridin-4-imine has a molecular weight of 536.89 g/mol, XLogP of 8.95, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-1-[9-[4-(2-ethylhexylimino)-1-pyridinyl]nonyl]pyridin-4-imine is sourced from PubChem (CID 13408500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).