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

C30H50N4 — CID 13408490

IUPACN-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine
SMILESCCCCC(CC)CN=c1ccn(CCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C30H50N4/c1-5-9-13-27(7-3)25-31-29-15-21-33(22-16-29)19-11-12-20-34-23-17-30(18-24-34)32-26-28(8-4)14-10-6-2/h15-18,21-24,27-28H,5-14,19-20,25-26H2,1-4H3
InChIKeyRXSINCLOGMRLIF-UHFFFAOYSA-N
MW466.76 g/mol
LogP7.00
Rot. Bonds17

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

N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine (PubChem CID 13408490) has the molecular formula C30H50N4 and a molecular weight of 466.76 g/mol. Its IUPAC name is N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine
PubChem CID13408490
Molecular FormulaC30H50N4
Molecular Weight466.76 g/mol
Exact Mass466.40
IUPAC NameN-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine
SMILESCCCCC(CC)CN=c1ccn(CCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C30H50N4/c1-5-9-13-27(7-3)25-31-29-15-21-33(22-16-29)19-11-12-20-34-23-17-30(18-24-34)32-26-28(8-4)14-10-6-2/h15-18,21-24,27-28H,5-14,19-20,25-26H2,1-4H3
InChIKeyRXSINCLOGMRLIF-UHFFFAOYSA-N
XLogP7.00
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.76
LogP ≤ 57.00
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-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine?
The IUPAC name of N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine (CID 13408490) is N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine.
What is the SMILES notation for N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine?
The canonical SMILES for N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine is CCCCC(CC)CN=c1ccn(CCCCn2ccc(=NCC(CC)CCCC)cc2)cc1.
What is the InChIKey of N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine?
The InChIKey is RXSINCLOGMRLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4/c1-5-9-13-27(7-3)25-31-29-15-21-33(22-16-29)19-11-12-20-34-23-17-30(18-24-34)32-26-28(8-4)14-10-6-2/h15-18,21-24,27-28H,5-14,19-20,25-26H2,1-4H3.
What are the key properties of N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine?
N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine has a molecular weight of 466.76 g/mol, XLogP of 7.00, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-1-[4-[4-(2-ethylhexylimino)-1-pyridinyl]butyl]pyridin-4-imine is sourced from PubChem (CID 13408490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).