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

C36H64Br2N4 — CID 13408503

IUPACN-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCC(CC)CN=c1ccn(CCCCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C36H62N4.2BrH/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;2*1H
InChIKeyBABOCLFOOQFQSH-UHFFFAOYSA-N
MW712.74 g/mol
LogP10.50
Rot. Bonds23

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

N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine;dihydrobromide (PubChem CID 13408503) has the molecular formula C36H64Br2N4 and a molecular weight of 712.74 g/mol. Its IUPAC name is N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine;dihydrobromide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine;dihydrobromide
PubChem CID13408503
Molecular FormulaC36H64Br2N4
Molecular Weight712.74 g/mol
Exact Mass710.35
IUPAC NameN-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine;dihydrobromide
SMILESBr.Br.CCCCC(CC)CN=c1ccn(CCCCCCCCCCn2ccc(=NCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C36H62N4.2BrH/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;2*1H
InChIKeyBABOCLFOOQFQSH-UHFFFAOYSA-N
XLogP10.50
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.74
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine;dihydrobromide with MolForge

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Related Compounds

Octenidine
CID 51167
1,1'-(Dodecane-1,12-diyl)bis[N-(2-ethylhexyl)pyridin-4(1H)-imine]--hydrogen bromide (1/2)
CID 13408505
1,1'-(Octane-1,8-diyl)bis[N-(2-ethylhexyl)pyridin-4(1H)-imine]--hydrogen bromide (1/2)
CID 13408499
N-nonyl-1-[8-(4-nonylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide
CID 13408523
N-hexyl-1-[4-(4-hexylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide
CID 13408455
N-hexyl-1-[5-(4-hexylimino-1-pyridinyl)pentyl]pyridin-4-imine;dihydrobromide
CID 13408457
N-hexyl-1-[6-(4-hexylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrobromide
CID 13408459
N-hexyl-1-[7-(4-hexylimino-1-pyridinyl)heptyl]pyridin-4-imine;dihydrobromide
CID 13408461
N-hexyl-1-[8-(4-hexylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrobromide
CID 13408463
N-hexyl-1-[9-(4-hexylimino-1-pyridinyl)nonyl]pyridin-4-imine;dihydrobromide
CID 13408465
N-hexyl-1-[10-(4-hexylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrobromide
CID 13408467
N-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine;dihydrobromide
CID 13408473

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine;dihydrobromide?
The IUPAC name of N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine;dihydrobromide (CID 13408503) is N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine;dihydrobromide.
What is the SMILES notation for N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine;dihydrobromide?
The canonical SMILES for N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine;dihydrobromide is Br.Br.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;dihydrobromide?
The InChIKey is BABOCLFOOQFQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N4.2BrH/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;2*1H.
What are the key properties of N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine;dihydrobromide?
N-(2-ethylhexyl)-1-[10-[4-(2-ethylhexylimino)-1-pyridinyl]decyl]pyridin-4-imine;dihydrobromide has a molecular weight of 712.74 g/mol, XLogP of 10.50, 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;dihydrobromide is sourced from PubChem (CID 13408503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).