tetrakis((E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-yl]-oxidodiazene);hydrate

C80H82N16O17 — CID 170909255

IUPACtetrakis((E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-yl]-oxidodiazene);hydrate
SMILESCOc1ccc(CC[n+]2noc(/N=N/[O-])c2/C=C/c2ccccc2)cc1OC.COc1ccc(CC[n+]2noc(/N=N/[O-])c2/C=C/c2ccccc2)cc1OC.COc1ccc(CC[n+]2noc(/N=N/[O-])c2/C=C/c2ccccc2)cc1OC.COc1ccc(CC[n+]2noc(/N=N/[O-])c2/C=C/c2ccccc2)cc1OC.O
InChIInChI=1S/4C20H20N4O4.H2O/c4*1-26-18-11-9-16(14-19(18)27-2)12-13-24-17(20(21-22-25)28-23-24)10-8-15-6-4-3-5-7-15;/h4*3-11,14H,12-13H2,1-2H3;1H2/b4*10-8+;
InChIKeyULNSAALPABNWEU-TXYVKSABSA-N
MW1539.63 g/mol
LogP15.07
Rot. Bonds32

About tetrakis((E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-yl]-oxidodiazene);hydrate

tetrakis((E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-yl]-oxidodiazene);hydrate (PubChem CID 170909255) has the molecular formula C80H82N16O17 and a molecular weight of 1539.63 g/mol. Its IUPAC name is tetrakis((E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-yl]-oxidodiazene);hydrate.

Molecular Properties

Compound Nametetrakis((E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-yl]-oxidodiazene);hydrate
PubChem CID170909255
Molecular FormulaC80H82N16O17
Molecular Weight1539.63 g/mol
Exact Mass1538.60
IUPAC Nametetrakis((E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-yl]-oxidodiazene);hydrate
SMILESCOc1ccc(CC[n+]2noc(/N=N/[O-])c2/C=C/c2ccccc2)cc1OC.COc1ccc(CC[n+]2noc(/N=N/[O-])c2/C=C/c2ccccc2)cc1OC.COc1ccc(CC[n+]2noc(/N=N/[O-])c2/C=C/c2ccccc2)cc1OC.COc1ccc(CC[n+]2noc(/N=N/[O-])c2/C=C/c2ccccc2)cc1OC.O
InChIInChI=1S/4C20H20N4O4.H2O/c4*1-26-18-11-9-16(14-19(18)27-2)12-13-24-17(20(21-22-25)28-23-24)10-8-15-6-4-3-5-7-15;/h4*3-11,14H,12-13H2,1-2H3;1H2/b4*10-8+;
InChIKeyULNSAALPABNWEU-TXYVKSABSA-N
XLogP15.07
TPSA416.10 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001539.63
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-amine
CID 170909177
2-(3,4-dimethoxyphenyl)ethyl-bis[(E)-3-phenylprop-2-enyl]azanium
CID 7323689
2-(3,4-dimethoxyphenyl)ethyl (E)-3-phenylprop-2-enoate
CID 155112210
(1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-yl]ethanimidate
CID 5493492
3-(3,4-dimethoxyphenyl)-5-(2-phenylethenyl)-1,2,4-oxadiazole
CID 2994581
2-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylethenyl)-1H-imidazo[4,5-b]pyridine
CID 68893694
dichloro-[2-(3,4-dimethoxyphenyl)ethyl]-phenylsilane
CID 139667876
1,2-dimethoxy-4-[(E)-2-phenylethenyl]sulfonylbenzene
CID 149234765
4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-[(Z)-2-phenylethenyl]phenyl]-N-methylbutan-2-amine
CID 67935744
2-(3,4-dimethoxyphenyl)ethoxy-trimethylsilane
CID 121004210
3-[(3,4-dimethoxyphenyl)methyl]-5-[2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole
CID 15995429
1,2-dimethoxy-4-[(1-nitro-2-phenylethenyl)sulfinylmethyl]benzene
CID 143622361

Frequently Asked Questions

What is the IUPAC name of tetrakis((E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-yl]-oxidodiazene);hydrate?
The IUPAC name of tetrakis((E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-yl]-oxidodiazene);hydrate (CID 170909255) is tetrakis((E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-yl]-oxidodiazene);hydrate.
What is the SMILES notation for tetrakis((E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-yl]-oxidodiazene);hydrate?
The canonical SMILES for tetrakis((E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-yl]-oxidodiazene);hydrate is COc1ccc(CC[n+]2noc(/N=N/[O-])c2/C=C/c2ccccc2)cc1OC.COc1ccc(CC[n+]2noc(/N=N/[O-])c2/C=C/c2ccccc2)cc1OC.COc1ccc(CC[n+]2noc(/N=N/[O-])c2/C=C/c2ccccc2)cc1OC.COc1ccc(CC[n+]2noc(/N=N/[O-])c2/C=C/c2ccccc2)cc1OC.O.
What is the InChIKey of tetrakis((E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-yl]-oxidodiazene);hydrate?
The InChIKey is ULNSAALPABNWEU-TXYVKSABSA-N. The full InChI is InChI=1S/4C20H20N4O4.H2O/c4*1-26-18-11-9-16(14-19(18)27-2)12-13-24-17(20(21-22-25)28-23-24)10-8-15-6-4-3-5-7-15;/h4*3-11,14H,12-13H2,1-2H3;1H2/b4*10-8+;.
What are the key properties of tetrakis((E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-yl]-oxidodiazene);hydrate?
tetrakis((E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-yl]-oxidodiazene);hydrate has a molecular weight of 1539.63 g/mol, XLogP of 15.07, 32 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]oxadiazol-3-ium-5-yl]-oxidodiazene);hydrate is sourced from PubChem (CID 170909255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).