N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide

C34H60Br2N4 — CID 3049392

IUPACN-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide
SMILESCCCCC(CC)CNc1cc[n+](CCCCCCCC[n+]2ccc(NCC(CC)CCCC)cc2)cc1.[Br-].[Br-]
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
LogP2.57
Rot. Bonds23

About N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide

N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide (PubChem CID 3049392) 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-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide
PubChem CID3049392
Molecular FormulaC34H60Br2N4
Molecular Weight684.69 g/mol
Exact Mass682.32
IUPAC NameN-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide
SMILESCCCCC(CC)CNc1cc[n+](CCCCCCCC[n+]2ccc(NCC(CC)CCCC)cc2)cc1.[Br-].[Br-]
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
XLogP2.57
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.69
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine
CID 3049393
4-(chloromethyl)-N-(2-ethylhexyl)aniline
CID 65026136
N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine
CID 3049376
N-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine
CID 57132905
4-(2-ethyldodecylamino)benzoic acid
CID 23457812
4-N-(2-ethylhexyl)-2-methylbenzene-1,4-diamine
CID 107819815
3-N-(2-ethylhexyl)benzene-1,3-diamine
CID 107819836
1-hexyl-4-nonan-5-ylpyridin-1-ium
CID 71367879
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
3,4-diethoxy-N-(2-ethylhexyl)aniline
CID 63489493
2-N-ethyl-4-N-(2-ethylhexyl)pyridine-2,4-diamine
CID 107819048
N-(2-ethylpentyl)-4-fluoroaniline
CID 102338338

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide?
The IUPAC name of N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide (CID 3049392) is N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide.
What is the SMILES notation for N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide?
The canonical SMILES for N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide is CCCCC(CC)CNc1cc[n+](CCCCCCCC[n+]2ccc(NCC(CC)CCCC)cc2)cc1.[Br-].[Br-].
What is the InChIKey of N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide?
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-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide?
N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide has a molecular weight of 684.69 g/mol, XLogP of 2.57, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide is sourced from PubChem (CID 3049392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).