4-ethyl-4-[2-[4-[(2E,4E)-4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium dibromide

C34H50Br2N2O4 — CID 6446437

IUPAC4-ethyl-4-[2-[4-[(2E,4E)-4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium dibromide
SMILESC/C=C(C(=C/C)/c1ccc(OCC[N+]2(CC)CCOCC2)cc1)\c1ccc(OCC[N+]2(CC)CCOCC2)cc1.[Br-].[Br-]
InChIInChI=1S/C34H50N2O4.2BrH/c1-5-33(29-9-13-31(14-10-29)39-27-21-35(7-3)17-23-37-24-18-35)34(6-2)30-11-15-32(16-12-30)40-28-22-36(8-4)19-25-38-26-20-36;;/h5-6,9-16H,7-8,17-28H2,1-4H3;2*1H/q+2;;/p-2/b33-5+,34-6+;;
InChIKeyBVMMLCJALIRWFW-WLLMQTFBSA-L
MW710.59 g/mol
LogP-0.31
Rot. Bonds13

About 4-ethyl-4-[2-[4-[(2E,4E)-4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium dibromide

4-ethyl-4-[2-[4-[(2E,4E)-4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium dibromide (PubChem CID 6446437) has the molecular formula C34H50Br2N2O4 and a molecular weight of 710.59 g/mol. Its IUPAC name is 4-ethyl-4-[2-[4-[(2E,4E)-4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium dibromide.

Molecular Properties

Compound Name4-ethyl-4-[2-[4-[(2E,4E)-4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium dibromide
PubChem CID6446437
Molecular FormulaC34H50Br2N2O4
Molecular Weight710.59 g/mol
Exact Mass708.21
IUPAC Name4-ethyl-4-[2-[4-[(2E,4E)-4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium dibromide
SMILESC/C=C(C(=C/C)/c1ccc(OCC[N+]2(CC)CCOCC2)cc1)\c1ccc(OCC[N+]2(CC)CCOCC2)cc1.[Br-].[Br-]
InChIInChI=1S/C34H50N2O4.2BrH/c1-5-33(29-9-13-31(14-10-29)39-27-21-35(7-3)17-23-37-24-18-35)34(6-2)30-11-15-32(16-12-30)40-28-22-36(8-4)19-25-38-26-20-36;;/h5-6,9-16H,7-8,17-28H2,1-4H3;2*1H/q+2;;/p-2/b33-5+,34-6+;;
InChIKeyBVMMLCJALIRWFW-WLLMQTFBSA-L
XLogP-0.31
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.59
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-ethyl-4-[2-[4-[(2E,4E)-4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium dibromide with MolForge

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Related Compounds

4-[3-(4-butoxyphenoxy)propyl]-4-ethylmorpholin-4-ium;yttrium
CID 160919198
2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium
CID 24833143
1-(4-ethoxyphenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone
CID 3102086
1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene
CID 102046823
2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid
CID 54537556
[4-(aminomethyl)oxan-4-yl]-(4-propoxyphenyl)methanone
CID 116603107
2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 54230127
1-(4-butoxyphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19866996
1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-1-one
CID 66821978
3-morpholin-4-ium-4-yl-1-(4-propoxyphenyl)propan-1-one
CID 7033556
1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496513
4-[(3E)-4-(4-butoxyphenyl)buta-1,3-dien-2-yl]morpholine
CID 138514968

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[2-[4-[(2E,4E)-4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium dibromide?
The IUPAC name of 4-ethyl-4-[2-[4-[(2E,4E)-4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium dibromide (CID 6446437) is 4-ethyl-4-[2-[4-[(2E,4E)-4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium dibromide.
What is the SMILES notation for 4-ethyl-4-[2-[4-[(2E,4E)-4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium dibromide?
The canonical SMILES for 4-ethyl-4-[2-[4-[(2E,4E)-4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium dibromide is C/C=C(C(=C/C)/c1ccc(OCC[N+]2(CC)CCOCC2)cc1)\c1ccc(OCC[N+]2(CC)CCOCC2)cc1.[Br-].[Br-].
What is the InChIKey of 4-ethyl-4-[2-[4-[(2E,4E)-4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium dibromide?
The InChIKey is BVMMLCJALIRWFW-WLLMQTFBSA-L. The full InChI is InChI=1S/C34H50N2O4.2BrH/c1-5-33(29-9-13-31(14-10-29)39-27-21-35(7-3)17-23-37-24-18-35)34(6-2)30-11-15-32(16-12-30)40-28-22-36(8-4)19-25-38-26-20-36;;/h5-6,9-16H,7-8,17-28H2,1-4H3;2*1H/q+2;;/p-2/b33-5+,34-6+;;.
What are the key properties of 4-ethyl-4-[2-[4-[(2E,4E)-4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium dibromide?
4-ethyl-4-[2-[4-[(2E,4E)-4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium dibromide has a molecular weight of 710.59 g/mol, XLogP of -0.31, 13 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-[(2E,4E)-4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium dibromide is sourced from PubChem (CID 6446437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).