N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine

C36H62N4 — CID 13408502

IUPACN-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine
SMILESCCCCC(CC)CN=c1ccn(CCCCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C36H62N4/c1-5-9-19-33(7-3)31-37-35-21-27-39(28-22-35)25-17-15-13-11-12-14-16-18-26-40-29-23-36(24-30-40)38-32-34(8-4)20-10-6-2/h21-24,27-30,33-34H,5-20,25-26,31-32H2,1-4H3
InChIKeyBWQYWFBGUAPJFQ-UHFFFAOYSA-N
MW550.92 g/mol
LogP9.34
Rot. Bonds23

About N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine

N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine (PubChem CID 13408502) has the molecular formula C36H62N4 and a molecular weight of 550.92 g/mol. Its IUPAC name is N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine
PubChem CID13408502
Molecular FormulaC36H62N4
Molecular Weight550.92 g/mol
Exact Mass550.50
IUPAC NameN-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine
SMILESCCCCC(CC)CN=c1ccn(CCCCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C36H62N4/c1-5-9-19-33(7-3)31-37-35-21-27-39(28-22-35)25-17-15-13-11-12-14-16-18-26-40-29-23-36(24-30-40)38-32-34(8-4)20-10-6-2/h21-24,27-30,33-34H,5-20,25-26,31-32H2,1-4H3
InChIKeyBWQYWFBGUAPJFQ-UHFFFAOYSA-N
XLogP9.34
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.92
LogP ≤ 59.34
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-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine?
The IUPAC name of N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine (CID 13408502) is N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine.
What is the SMILES notation for N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine?
The canonical SMILES for N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine is CCCCC(CC)CN=c1ccn(CCCCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1.
What is the InChIKey of N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine?
The InChIKey is BWQYWFBGUAPJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N4/c1-5-9-19-33(7-3)31-37-35-21-27-39(28-22-35)25-17-15-13-11-12-14-16-18-26-40-29-23-36(24-30-40)38-32-34(8-4)20-10-6-2/h21-24,27-30,33-34H,5-20,25-26,31-32H2,1-4H3.
What are the key properties of N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine?
N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine has a molecular weight of 550.92 g/mol, XLogP of 9.34, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine is sourced from PubChem (CID 13408502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).