N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine

C34H58N4 — CID 13408498

IUPACN-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine
SMILESCCCCC(CC)CN=c1ccn(CCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C34H58N4/c1-5-9-17-31(7-3)29-35-33-19-25-37(26-20-33)23-15-13-11-12-14-16-24-38-27-21-34(22-28-38)36-30-32(8-4)18-10-6-2/h19-22,25-28,31-32H,5-18,23-24,29-30H2,1-4H3
InChIKeyOIOQEZPSDPZXGZ-UHFFFAOYSA-N
MW522.87 g/mol
LogP8.56
Rot. Bonds21

About N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine

N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine (PubChem CID 13408498) has the molecular formula C34H58N4 and a molecular weight of 522.87 g/mol. Its IUPAC name is N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine
PubChem CID13408498
Molecular FormulaC34H58N4
Molecular Weight522.87 g/mol
Exact Mass522.47
IUPAC NameN-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine
SMILESCCCCC(CC)CN=c1ccn(CCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C34H58N4/c1-5-9-17-31(7-3)29-35-33-19-25-37(26-20-33)23-15-13-11-12-14-16-24-38-27-21-34(22-28-38)36-30-32(8-4)18-10-6-2/h19-22,25-28,31-32H,5-18,23-24,29-30H2,1-4H3
InChIKeyOIOQEZPSDPZXGZ-UHFFFAOYSA-N
XLogP8.56
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.87
LogP ≤ 58.56
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-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine?
The IUPAC name of N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine (CID 13408498) is N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine.
What is the SMILES notation for N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine?
The canonical SMILES for N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine is CCCCC(CC)CN=c1ccn(CCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1.
What is the InChIKey of N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine?
The InChIKey is OIOQEZPSDPZXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N4/c1-5-9-17-31(7-3)29-35-33-19-25-37(26-20-33)23-15-13-11-12-14-16-24-38-27-21-34(22-28-38)36-30-32(8-4)18-10-6-2/h19-22,25-28,31-32H,5-18,23-24,29-30H2,1-4H3.
What are the key properties of N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine?
N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine has a molecular weight of 522.87 g/mol, XLogP of 8.56, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine is sourced from PubChem (CID 13408498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).