N-(2-ethylhexyl)-1-[6-[4-(2-ethylhexylimino)-1-pyridinyl]hexyl]pyridin-4-imine

C32H54N4 — CID 13408494

IUPACN-(2-ethylhexyl)-1-[6-[4-(2-ethylhexylimino)-1-pyridinyl]hexyl]pyridin-4-imine
SMILESCCCCC(CC)CN=c1ccn(CCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C32H54N4/c1-5-9-15-29(7-3)27-33-31-17-23-35(24-18-31)21-13-11-12-14-22-36-25-19-32(20-26-36)34-28-30(8-4)16-10-6-2/h17-20,23-26,29-30H,5-16,21-22,27-28H2,1-4H3
InChIKeyANIVHTIEQKBVJX-UHFFFAOYSA-N
MW494.81 g/mol
LogP7.78
Rot. Bonds19

About N-(2-ethylhexyl)-1-[6-[4-(2-ethylhexylimino)-1-pyridinyl]hexyl]pyridin-4-imine

N-(2-ethylhexyl)-1-[6-[4-(2-ethylhexylimino)-1-pyridinyl]hexyl]pyridin-4-imine (PubChem CID 13408494) has the molecular formula C32H54N4 and a molecular weight of 494.81 g/mol. Its IUPAC name is N-(2-ethylhexyl)-1-[6-[4-(2-ethylhexylimino)-1-pyridinyl]hexyl]pyridin-4-imine.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1-[6-[4-(2-ethylhexylimino)-1-pyridinyl]hexyl]pyridin-4-imine
PubChem CID13408494
Molecular FormulaC32H54N4
Molecular Weight494.81 g/mol
Exact Mass494.43
IUPAC NameN-(2-ethylhexyl)-1-[6-[4-(2-ethylhexylimino)-1-pyridinyl]hexyl]pyridin-4-imine
SMILESCCCCC(CC)CN=c1ccn(CCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C32H54N4/c1-5-9-15-29(7-3)27-33-31-17-23-35(24-18-31)21-13-11-12-14-22-36-25-19-32(20-26-36)34-28-30(8-4)16-10-6-2/h17-20,23-26,29-30H,5-16,21-22,27-28H2,1-4H3
InChIKeyANIVHTIEQKBVJX-UHFFFAOYSA-N
XLogP7.78
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.81
LogP ≤ 57.78
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-[6-[4-(2-ethylhexylimino)-1-pyridinyl]hexyl]pyridin-4-imine?
The IUPAC name of N-(2-ethylhexyl)-1-[6-[4-(2-ethylhexylimino)-1-pyridinyl]hexyl]pyridin-4-imine (CID 13408494) is N-(2-ethylhexyl)-1-[6-[4-(2-ethylhexylimino)-1-pyridinyl]hexyl]pyridin-4-imine.
What is the SMILES notation for N-(2-ethylhexyl)-1-[6-[4-(2-ethylhexylimino)-1-pyridinyl]hexyl]pyridin-4-imine?
The canonical SMILES for N-(2-ethylhexyl)-1-[6-[4-(2-ethylhexylimino)-1-pyridinyl]hexyl]pyridin-4-imine is CCCCC(CC)CN=c1ccn(CCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1.
What is the InChIKey of N-(2-ethylhexyl)-1-[6-[4-(2-ethylhexylimino)-1-pyridinyl]hexyl]pyridin-4-imine?
The InChIKey is ANIVHTIEQKBVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N4/c1-5-9-15-29(7-3)27-33-31-17-23-35(24-18-31)21-13-11-12-14-22-36-25-19-32(20-26-36)34-28-30(8-4)16-10-6-2/h17-20,23-26,29-30H,5-16,21-22,27-28H2,1-4H3.
What are the key properties of N-(2-ethylhexyl)-1-[6-[4-(2-ethylhexylimino)-1-pyridinyl]hexyl]pyridin-4-imine?
N-(2-ethylhexyl)-1-[6-[4-(2-ethylhexylimino)-1-pyridinyl]hexyl]pyridin-4-imine has a molecular weight of 494.81 g/mol, XLogP of 7.78, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-1-[6-[4-(2-ethylhexylimino)-1-pyridinyl]hexyl]pyridin-4-imine is sourced from PubChem (CID 13408494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).