[3-hydroxy-1-(1H-imidazol-3-ium-5-yl)but-3-en-2-yl]azanium;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] hydrogen phosphate

C25H33N3O9P+ — CID 158012959

IUPAC[3-hydroxy-1-(1H-imidazol-3-ium-5-yl)but-3-en-2-yl]azanium;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] hydrogen phosphate
SMILESC=C(O)C([NH3+])Cc1c[nH+]c[nH]1.COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])O
InChIInChI=1S/C18H21O8P.C7H11N3O/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3;1-5(11)7(8)2-6-3-9-4-10-6/h5-11H,1-4H3,(H2,19,20,21);3-4,7,11H,1-2,8H2,(H,9,10)/p+1/b6-5-;
InChIKeyFFCRYIFRKSHILD-YSMBQZINSA-O
MW550.53 g/mol
LogP1.78
Rot. Bonds11

About [3-hydroxy-1-(1H-imidazol-3-ium-5-yl)but-3-en-2-yl]azanium;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] hydrogen phosphate

[3-hydroxy-1-(1H-imidazol-3-ium-5-yl)but-3-en-2-yl]azanium;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] hydrogen phosphate (PubChem CID 158012959) has the molecular formula C25H33N3O9P+ and a molecular weight of 550.53 g/mol. Its IUPAC name is [3-hydroxy-1-(1H-imidazol-3-ium-5-yl)but-3-en-2-yl]azanium;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] hydrogen phosphate.

Molecular Properties

Compound Name[3-hydroxy-1-(1H-imidazol-3-ium-5-yl)but-3-en-2-yl]azanium;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] hydrogen phosphate
PubChem CID158012959
Molecular FormulaC25H33N3O9P+
Molecular Weight550.53 g/mol
Exact Mass550.19
IUPAC Name[3-hydroxy-1-(1H-imidazol-3-ium-5-yl)but-3-en-2-yl]azanium;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] hydrogen phosphate
SMILESC=C(O)C([NH3+])Cc1c[nH+]c[nH]1.COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])O
InChIInChI=1S/C18H21O8P.C7H11N3O/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3;1-5(11)7(8)2-6-3-9-4-10-6/h5-11H,1-4H3,(H2,19,20,21);3-4,7,11H,1-2,8H2,(H,9,10)/p+1/b6-5-;
InChIKeyFFCRYIFRKSHILD-YSMBQZINSA-O
XLogP1.78
TPSA184.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

bis(2-amino-3-(1H-imidazol-3-ium-5-yl)propanoic acid);bis([5-[(Z)-2-[4-(hydroxymethyl)-3,5-dimethoxyphenyl]ethenyl]-2-methoxyphenyl] dihydrogen phosphate)
CID 157109702
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
CID 59087049
CID 59087049
2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 11432698
sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 10142508
methyl 2-[2-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-2-oxoethoxy]acetate
CID 20742908
2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride
CID 5467055
[5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate
CID 57382618
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 53415045
[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate
CID 10151116
[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 53465498
tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate
CID 44584311

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-1-(1H-imidazol-3-ium-5-yl)but-3-en-2-yl]azanium;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] hydrogen phosphate?
The IUPAC name of [3-hydroxy-1-(1H-imidazol-3-ium-5-yl)but-3-en-2-yl]azanium;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] hydrogen phosphate (CID 158012959) is [3-hydroxy-1-(1H-imidazol-3-ium-5-yl)but-3-en-2-yl]azanium;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] hydrogen phosphate.
What is the SMILES notation for [3-hydroxy-1-(1H-imidazol-3-ium-5-yl)but-3-en-2-yl]azanium;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] hydrogen phosphate?
The canonical SMILES for [3-hydroxy-1-(1H-imidazol-3-ium-5-yl)but-3-en-2-yl]azanium;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] hydrogen phosphate is C=C(O)C([NH3+])Cc1c[nH+]c[nH]1.COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])O.
What is the InChIKey of [3-hydroxy-1-(1H-imidazol-3-ium-5-yl)but-3-en-2-yl]azanium;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] hydrogen phosphate?
The InChIKey is FFCRYIFRKSHILD-YSMBQZINSA-O. The full InChI is InChI=1S/C18H21O8P.C7H11N3O/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3;1-5(11)7(8)2-6-3-9-4-10-6/h5-11H,1-4H3,(H2,19,20,21);3-4,7,11H,1-2,8H2,(H,9,10)/p+1/b6-5-;.
What are the key properties of [3-hydroxy-1-(1H-imidazol-3-ium-5-yl)but-3-en-2-yl]azanium;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] hydrogen phosphate?
[3-hydroxy-1-(1H-imidazol-3-ium-5-yl)but-3-en-2-yl]azanium;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] hydrogen phosphate has a molecular weight of 550.53 g/mol, XLogP of 1.78, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-1-(1H-imidazol-3-ium-5-yl)but-3-en-2-yl]azanium;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] hydrogen phosphate is sourced from PubChem (CID 158012959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).