N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine;dihydrobromide

C31H54Br2N4 — CID 13408493

IUPACN-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCC(CC)CN=c1ccn(CCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C31H52N4.2BrH/c1-5-9-14-28(7-3)26-32-30-16-22-34(23-17-30)20-12-11-13-21-35-24-18-31(19-25-35)33-27-29(8-4)15-10-6-2;;/h16-19,22-25,28-29H,5-15,20-21,26-27H2,1-4H3;2*1H
InChIKeyXTEMEWGVAMRCJU-UHFFFAOYSA-N
MW642.61 g/mol
LogP8.55
Rot. Bonds18

About N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine;dihydrobromide

N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine;dihydrobromide (PubChem CID 13408493) has the molecular formula C31H54Br2N4 and a molecular weight of 642.61 g/mol. Its IUPAC name is N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine;dihydrobromide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine;dihydrobromide
PubChem CID13408493
Molecular FormulaC31H54Br2N4
Molecular Weight642.61 g/mol
Exact Mass640.27
IUPAC NameN-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCC(CC)CN=c1ccn(CCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C31H52N4.2BrH/c1-5-9-14-28(7-3)26-32-30-16-22-34(23-17-30)20-12-11-13-21-35-24-18-31(19-25-35)33-27-29(8-4)15-10-6-2;;/h16-19,22-25,28-29H,5-15,20-21,26-27H2,1-4H3;2*1H
InChIKeyXTEMEWGVAMRCJU-UHFFFAOYSA-N
XLogP8.55
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.61
LogP ≤ 58.55
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-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine;dihydrobromide?
The IUPAC name of N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine;dihydrobromide (CID 13408493) is N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine;dihydrobromide.
What is the SMILES notation for N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine;dihydrobromide?
The canonical SMILES for N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine;dihydrobromide is Br.Br.CCCCC(CC)CN=c1ccn(CCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1.
What is the InChIKey of N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine;dihydrobromide?
The InChIKey is XTEMEWGVAMRCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N4.2BrH/c1-5-9-14-28(7-3)26-32-30-16-22-34(23-17-30)20-12-11-13-21-35-24-18-31(19-25-35)33-27-29(8-4)15-10-6-2;;/h16-19,22-25,28-29H,5-15,20-21,26-27H2,1-4H3;2*1H.
What are the key properties of N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine;dihydrobromide?
N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine;dihydrobromide has a molecular weight of 642.61 g/mol, XLogP of 8.55, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-1-[5-[4-(2-ethylhexylimino)-1-pyridinyl]pentyl]pyridin-4-imine;dihydrobromide is sourced from PubChem (CID 13408493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).