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

C34H60Br2N4 — CID 13408499

IUPACN-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCC(CC)CN=c1ccn(CCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C34H58N4.2BrH/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;2*1H
InChIKeyHZIZESPPYQZSDH-UHFFFAOYSA-N
MW684.69 g/mol
LogP9.72
Rot. Bonds21

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

N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine;dihydrobromide (PubChem CID 13408499) has the molecular formula C34H60Br2N4 and a molecular weight of 684.69 g/mol. Its IUPAC name is N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine;dihydrobromide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine;dihydrobromide
PubChem CID13408499
Molecular FormulaC34H60Br2N4
Molecular Weight684.69 g/mol
Exact Mass682.32
IUPAC NameN-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCC(CC)CN=c1ccn(CCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C34H58N4.2BrH/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;2*1H
InChIKeyHZIZESPPYQZSDH-UHFFFAOYSA-N
XLogP9.72
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.69
LogP ≤ 59.72
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;dihydrobromide?
The IUPAC name of N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine;dihydrobromide (CID 13408499) is N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine;dihydrobromide.
What is the SMILES notation for N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine;dihydrobromide?
The canonical SMILES for N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine;dihydrobromide is Br.Br.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;dihydrobromide?
The InChIKey is HZIZESPPYQZSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N4.2BrH/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;2*1H.
What are the key properties of N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine;dihydrobromide?
N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylimino)-1-pyridinyl]octyl]pyridin-4-imine;dihydrobromide has a molecular weight of 684.69 g/mol, XLogP of 9.72, 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;dihydrobromide is sourced from PubChem (CID 13408499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).