[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium;4-bromobut-1-ene;1-but-3-enyl-4-methylpyridin-1-ium;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol;4-methylpyridine;bromide;hydrochloride

C52H75Br2ClN5O5+ — CID 158650908

IUPAC[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium;4-bromobut-1-ene;1-but-3-enyl-4-methylpyridin-1-ium;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol;4-methylpyridine;bromide;hydrochloride
SMILESC=CCC/[NH+]=C/C=C(C=C)/C=C/c1ccc(N(CCO)CCO)cc1.C=CCCBr.C=CCC[n+]1ccc(C)cc1.COc1ccc(N(CCO)CCO)cc1.Cc1ccncc1.Cl.[Br-]
InChIInChI=1S/C21H28N2O2.C11H17NO3.C10H14N.C6H7N.C4H7Br.BrH.ClH/c1-3-5-13-22-14-12-19(4-2)6-7-20-8-10-21(11-9-20)23(15-17-24)16-18-25;1-15-11-4-2-10(3-5-11)12(6-8-13)7-9-14;1-3-4-7-11-8-5-10(2)6-9-11;1-6-2-4-7-5-3-6;1-2-3-4-5;;/h3-4,6-12,14,24-25H,1-2,5,13,15-18H2;2-5,13-14H,6-9H2,1H3;3,5-6,8-9H,1,4,7H2,2H3;2-5H,1H3;2H,1,3-4H2;2*1H/q;;+1;;;;/b7-6+,19-12+,22-14+;;;;;;
InChIKeyCJBZLCRPMALCPD-NNAHJOOZSA-N
MW1045.46 g/mol
LogP4.45
Rot. Bonds23

About [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium;4-bromobut-1-ene;1-but-3-enyl-4-methylpyridin-1-ium;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol;4-methylpyridine;bromide;hydrochloride

[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium;4-bromobut-1-ene;1-but-3-enyl-4-methylpyridin-1-ium;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol;4-methylpyridine;bromide;hydrochloride (PubChem CID 158650908) has the molecular formula C52H75Br2ClN5O5+ and a molecular weight of 1045.46 g/mol. Its IUPAC name is [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium;4-bromobut-1-ene;1-but-3-enyl-4-methylpyridin-1-ium;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol;4-methylpyridine;bromide;hydrochloride.

Molecular Properties

Compound Name[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium;4-bromobut-1-ene;1-but-3-enyl-4-methylpyridin-1-ium;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol;4-methylpyridine;bromide;hydrochloride
PubChem CID158650908
Molecular FormulaC52H75Br2ClN5O5+
Molecular Weight1045.46 g/mol
Exact Mass1042.38
IUPAC Name[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium;4-bromobut-1-ene;1-but-3-enyl-4-methylpyridin-1-ium;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol;4-methylpyridine;bromide;hydrochloride
SMILESC=CCC/[NH+]=C/C=C(C=C)/C=C/c1ccc(N(CCO)CCO)cc1.C=CCCBr.C=CCC[n+]1ccc(C)cc1.COc1ccc(N(CCO)CCO)cc1.Cc1ccncc1.Cl.[Br-]
InChIInChI=1S/C21H28N2O2.C11H17NO3.C10H14N.C6H7N.C4H7Br.BrH.ClH/c1-3-5-13-22-14-12-19(4-2)6-7-20-8-10-21(11-9-20)23(15-17-24)16-18-25;1-15-11-4-2-10(3-5-11)12(6-8-13)7-9-14;1-3-4-7-11-8-5-10(2)6-9-11;1-6-2-4-7-5-3-6;1-2-3-4-5;;/h3-4,6-12,14,24-25H,1-2,5,13,15-18H2;2-5,13-14H,6-9H2,1H3;3,5-6,8-9H,1,4,7H2,2H3;2-5H,1H3;2H,1,3-4H2;2*1H/q;;+1;;;;/b7-6+,19-12+,22-14+;;;;;;
InChIKeyCJBZLCRPMALCPD-NNAHJOOZSA-N
XLogP4.45
TPSA127.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001045.46
LogP ≤ 54.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium;4-bromobut-1-ene;1-but-3-enyl-4-methylpyridin-1-ium;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol;4-methylpyridine;bromide;hydrochloride with MolForge

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Related Compounds

[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium
CID 140682647
[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-hexylazanium
CID 142382998
2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 123270943
[(2E,4E)-5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]azanium
CID 143547064
2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 76595602
1-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-4-methylbenzene
CID 142164883
carbamic acid;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol
CID 71435780
2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 142746744
ethane;2-[N-ethyl-4-[(E)-2-pyrimidin-4-ylethenyl]anilino]ethanol
CID 145062072
2-[4-ethenyl-N-(2-hydroxyethyl)anilino]ethanol
CID 69382190
2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate
CID 140556773
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium;4-bromobut-1-ene;1-but-3-enyl-4-methylpyridin-1-ium;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol;4-methylpyridine;bromide;hydrochloride?
The IUPAC name of [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium;4-bromobut-1-ene;1-but-3-enyl-4-methylpyridin-1-ium;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol;4-methylpyridine;bromide;hydrochloride (CID 158650908) is [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium;4-bromobut-1-ene;1-but-3-enyl-4-methylpyridin-1-ium;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol;4-methylpyridine;bromide;hydrochloride.
What is the SMILES notation for [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium;4-bromobut-1-ene;1-but-3-enyl-4-methylpyridin-1-ium;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol;4-methylpyridine;bromide;hydrochloride?
The canonical SMILES for [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium;4-bromobut-1-ene;1-but-3-enyl-4-methylpyridin-1-ium;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol;4-methylpyridine;bromide;hydrochloride is C=CCC/[NH+]=C/C=C(C=C)/C=C/c1ccc(N(CCO)CCO)cc1.C=CCCBr.C=CCC[n+]1ccc(C)cc1.COc1ccc(N(CCO)CCO)cc1.Cc1ccncc1.Cl.[Br-].
What is the InChIKey of [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium;4-bromobut-1-ene;1-but-3-enyl-4-methylpyridin-1-ium;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol;4-methylpyridine;bromide;hydrochloride?
The InChIKey is CJBZLCRPMALCPD-NNAHJOOZSA-N. The full InChI is InChI=1S/C21H28N2O2.C11H17NO3.C10H14N.C6H7N.C4H7Br.BrH.ClH/c1-3-5-13-22-14-12-19(4-2)6-7-20-8-10-21(11-9-20)23(15-17-24)16-18-25;1-15-11-4-2-10(3-5-11)12(6-8-13)7-9-14;1-3-4-7-11-8-5-10(2)6-9-11;1-6-2-4-7-5-3-6;1-2-3-4-5;;/h3-4,6-12,14,24-25H,1-2,5,13,15-18H2;2-5,13-14H,6-9H2,1H3;3,5-6,8-9H,1,4,7H2,2H3;2-5H,1H3;2H,1,3-4H2;2*1H/q;;+1;;;;/b7-6+,19-12+,22-14+;;;;;;.
What are the key properties of [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium;4-bromobut-1-ene;1-but-3-enyl-4-methylpyridin-1-ium;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol;4-methylpyridine;bromide;hydrochloride?
[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium;4-bromobut-1-ene;1-but-3-enyl-4-methylpyridin-1-ium;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol;4-methylpyridine;bromide;hydrochloride has a molecular weight of 1045.46 g/mol, XLogP of 4.45, 23 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium;4-bromobut-1-ene;1-but-3-enyl-4-methylpyridin-1-ium;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol;4-methylpyridine;bromide;hydrochloride is sourced from PubChem (CID 158650908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).