N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine

C38H66N4 — CID 13408504

IUPACN-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine
SMILESCCCCC(CC)CN=c1ccn(CCCCCCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C38H66N4/c1-5-9-21-35(7-3)33-39-37-23-29-41(30-24-37)27-19-17-15-13-11-12-14-16-18-20-28-42-31-25-38(26-32-42)40-34-36(8-4)22-10-6-2/h23-26,29-32,35-36H,5-22,27-28,33-34H2,1-4H3
InChIKeyXENDEFUFECTMFG-UHFFFAOYSA-N
MW578.97 g/mol
LogP10.12
Rot. Bonds25

About N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine

N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine (PubChem CID 13408504) has the molecular formula C38H66N4 and a molecular weight of 578.97 g/mol. Its IUPAC name is N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine
PubChem CID13408504
Molecular FormulaC38H66N4
Molecular Weight578.97 g/mol
Exact Mass578.53
IUPAC NameN-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine
SMILESCCCCC(CC)CN=c1ccn(CCCCCCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C38H66N4/c1-5-9-21-35(7-3)33-39-37-23-29-41(30-24-37)27-19-17-15-13-11-12-14-16-18-20-28-42-31-25-38(26-32-42)40-34-36(8-4)22-10-6-2/h23-26,29-32,35-36H,5-22,27-28,33-34H2,1-4H3
InChIKeyXENDEFUFECTMFG-UHFFFAOYSA-N
XLogP10.12
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.97
LogP ≤ 510.12
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-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine?
The IUPAC name of N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine (CID 13408504) is N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine.
What is the SMILES notation for N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine?
The canonical SMILES for N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine is CCCCC(CC)CN=c1ccn(CCCCCCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1.
What is the InChIKey of N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine?
The InChIKey is XENDEFUFECTMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66N4/c1-5-9-21-35(7-3)33-39-37-23-29-41(30-24-37)27-19-17-15-13-11-12-14-16-18-20-28-42-31-25-38(26-32-42)40-34-36(8-4)22-10-6-2/h23-26,29-32,35-36H,5-22,27-28,33-34H2,1-4H3.
What are the key properties of N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine?
N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine has a molecular weight of 578.97 g/mol, XLogP of 10.12, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-1-[12-[4-(2-ethylhexylimino)-1-pyridinyl]dodecyl]pyridin-4-imine is sourced from PubChem (CID 13408504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).