N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine

C31H52N4 — CID 13408492

IUPACN-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine
SMILESCCCCC(CC)CN=c1ccn(CCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C31H52N4/c1-5-9-14-28(7-3)26-32-30-16-22-34(23-17-30)20-12-11-13-21-35-24-18-31(19-25-35)33-27-29(8-4)15-10-6-2/h16-19,22-25,28-29H,5-15,20-21,26-27H2,1-4H3
InChIKeyUTJKFUDZLYHIEY-UHFFFAOYSA-N
MW480.79 g/mol
LogP7.39
Rot. Bonds18

About N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine

N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine (PubChem CID 13408492) has the molecular formula C31H52N4 and a molecular weight of 480.79 g/mol. Its IUPAC name is N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine
PubChem CID13408492
Molecular FormulaC31H52N4
Molecular Weight480.79 g/mol
Exact Mass480.42
IUPAC NameN-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine
SMILESCCCCC(CC)CN=c1ccn(CCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C31H52N4/c1-5-9-14-28(7-3)26-32-30-16-22-34(23-17-30)20-12-11-13-21-35-24-18-31(19-25-35)33-27-29(8-4)15-10-6-2/h16-19,22-25,28-29H,5-15,20-21,26-27H2,1-4H3
InChIKeyUTJKFUDZLYHIEY-UHFFFAOYSA-N
XLogP7.39
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.79
LogP ≤ 57.39
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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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine?
The IUPAC name of N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine (CID 13408492) is N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine.
What is the SMILES notation for N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine?
The canonical SMILES for N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine is CCCCC(CC)CN=c1ccn(CCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1.
What is the InChIKey of N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine?
The InChIKey is UTJKFUDZLYHIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N4/c1-5-9-14-28(7-3)26-32-30-16-22-34(23-17-30)20-12-11-13-21-35-24-18-31(19-25-35)33-27-29(8-4)15-10-6-2/h16-19,22-25,28-29H,5-15,20-21,26-27H2,1-4H3.
What are the key properties of N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine?
N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine has a molecular weight of 480.79 g/mol, XLogP of 7.39, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine is sourced from PubChem (CID 13408492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).