4-ethyl-4-[2-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium dibromide

C20H42Br2N4O2 — CID 154584756

IUPAC4-ethyl-4-[2-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium dibromide
SMILESCC[N+]1(CCN2CCN(CC[N+]3(CC)CCOCC3)CC2)CCOCC1.[Br-].[Br-]
InChIInChI=1S/C20H42N4O2.2BrH/c1-3-23(13-17-25-18-14-23)11-9-21-5-7-22(8-6-21)10-12-24(4-2)15-19-26-20-16-24;;/h3-20H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyYMKKGAVOIMVHPI-UHFFFAOYSA-L
MW530.39 g/mol
LogP-5.65
Rot. Bonds8

About 4-ethyl-4-[2-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium dibromide

4-ethyl-4-[2-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium dibromide (PubChem CID 154584756) has the molecular formula C20H42Br2N4O2 and a molecular weight of 530.39 g/mol. Its IUPAC name is 4-ethyl-4-[2-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium dibromide.

Molecular Properties

Compound Name4-ethyl-4-[2-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium dibromide
PubChem CID154584756
Molecular FormulaC20H42Br2N4O2
Molecular Weight530.39 g/mol
Exact Mass528.17
IUPAC Name4-ethyl-4-[2-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium dibromide
SMILESCC[N+]1(CCN2CCN(CC[N+]3(CC)CCOCC3)CC2)CCOCC1.[Br-].[Br-]
InChIInChI=1S/C20H42N4O2.2BrH/c1-3-23(13-17-25-18-14-23)11-9-21-5-7-22(8-6-21)10-12-24(4-2)15-19-26-20-16-24;;/h3-20H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyYMKKGAVOIMVHPI-UHFFFAOYSA-L
XLogP-5.65
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.39
LogP ≤ 5-5.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[2-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium dibromide?
The IUPAC name of 4-ethyl-4-[2-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium dibromide (CID 154584756) is 4-ethyl-4-[2-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium dibromide.
What is the SMILES notation for 4-ethyl-4-[2-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium dibromide?
The canonical SMILES for 4-ethyl-4-[2-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium dibromide is CC[N+]1(CCN2CCN(CC[N+]3(CC)CCOCC3)CC2)CCOCC1.[Br-].[Br-].
What is the InChIKey of 4-ethyl-4-[2-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium dibromide?
The InChIKey is YMKKGAVOIMVHPI-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H42N4O2.2BrH/c1-3-23(13-17-25-18-14-23)11-9-21-5-7-22(8-6-21)10-12-24(4-2)15-19-26-20-16-24;;/h3-20H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 4-ethyl-4-[2-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium dibromide?
4-ethyl-4-[2-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium dibromide has a molecular weight of 530.39 g/mol, XLogP of -5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[2-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethyl]piperazin-1-yl]ethyl]morpholin-4-ium dibromide is sourced from PubChem (CID 154584756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).