benzyl-[(2Z,4E,6E)-7-(2,4,6-trimethoxyphenyl)hepta-2,4,6-trienylidene]azanium

C23H26NO3+ — CID 143521937

IUPACbenzyl-[(2Z,4E,6E)-7-(2,4,6-trimethoxyphenyl)hepta-2,4,6-trienylidene]azanium
SMILESCOc1cc(OC)c(/C=C/C=C/C=C\C=[NH+]\Cc2ccccc2)c(OC)c1
InChIInChI=1S/C23H25NO3/c1-25-20-16-22(26-2)21(23(17-20)27-3)14-10-5-4-6-11-15-24-18-19-12-8-7-9-13-19/h4-17H,18H2,1-3H3/p+1/b5-4+,11-6-,14-10+,24-15+
InChIKeyNHODHSJJVUIACL-XFJHFQSDSA-O
MW364.47 g/mol
LogP3.19
Rot. Bonds9

About benzyl-[(2Z,4E,6E)-7-(2,4,6-trimethoxyphenyl)hepta-2,4,6-trienylidene]azanium

benzyl-[(2Z,4E,6E)-7-(2,4,6-trimethoxyphenyl)hepta-2,4,6-trienylidene]azanium (PubChem CID 143521937) has the molecular formula C23H26NO3+ and a molecular weight of 364.47 g/mol. Its IUPAC name is benzyl-[(2Z,4E,6E)-7-(2,4,6-trimethoxyphenyl)hepta-2,4,6-trienylidene]azanium.

Molecular Properties

Compound Namebenzyl-[(2Z,4E,6E)-7-(2,4,6-trimethoxyphenyl)hepta-2,4,6-trienylidene]azanium
PubChem CID143521937
Molecular FormulaC23H26NO3+
Molecular Weight364.47 g/mol
Exact Mass364.19
IUPAC Namebenzyl-[(2Z,4E,6E)-7-(2,4,6-trimethoxyphenyl)hepta-2,4,6-trienylidene]azanium
SMILESCOc1cc(OC)c(/C=C/C=C/C=C\C=[NH+]\Cc2ccccc2)c(OC)c1
InChIInChI=1S/C23H25NO3/c1-25-20-16-22(26-2)21(23(17-20)27-3)14-10-5-4-6-11-15-24-18-19-12-8-7-9-13-19/h4-17H,18H2,1-3H3/p+1/b5-4+,11-6-,14-10+,24-15+
InChIKeyNHODHSJJVUIACL-XFJHFQSDSA-O
XLogP3.19
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,3,5-trimethoxy-2-(2-phenylethenyl)benzene
CID 3809571
1,3,5-trimethoxy-2-[(E)-prop-1-enyl]benzene
CID 643381
1-methyl-2-[2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium
CID 3410175
1-methyl-2-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]pyridin-1-ium iodide
CID 54612482
benzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
CID 142737144
2-methoxy-4,6-bis(phenylmethoxy)benzaldehyde
CID 10980954
2-benzyl-4,6-dimethoxybenzonitrile
CID 101073971
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
1-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenylmethoxyethanone
CID 102233436
(E)-1-(2-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 6080180
N-[(2,4,6-trimethoxyphenyl)methylideneamino]aniline
CID 169381531
1-[(Z)-2-[2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-2,4-dimethoxybenzene
CID 171376648

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2Z,4E,6E)-7-(2,4,6-trimethoxyphenyl)hepta-2,4,6-trienylidene]azanium?
The IUPAC name of benzyl-[(2Z,4E,6E)-7-(2,4,6-trimethoxyphenyl)hepta-2,4,6-trienylidene]azanium (CID 143521937) is benzyl-[(2Z,4E,6E)-7-(2,4,6-trimethoxyphenyl)hepta-2,4,6-trienylidene]azanium.
What is the SMILES notation for benzyl-[(2Z,4E,6E)-7-(2,4,6-trimethoxyphenyl)hepta-2,4,6-trienylidene]azanium?
The canonical SMILES for benzyl-[(2Z,4E,6E)-7-(2,4,6-trimethoxyphenyl)hepta-2,4,6-trienylidene]azanium is COc1cc(OC)c(/C=C/C=C/C=C\C=[NH+]\Cc2ccccc2)c(OC)c1.
What is the InChIKey of benzyl-[(2Z,4E,6E)-7-(2,4,6-trimethoxyphenyl)hepta-2,4,6-trienylidene]azanium?
The InChIKey is NHODHSJJVUIACL-XFJHFQSDSA-O. The full InChI is InChI=1S/C23H25NO3/c1-25-20-16-22(26-2)21(23(17-20)27-3)14-10-5-4-6-11-15-24-18-19-12-8-7-9-13-19/h4-17H,18H2,1-3H3/p+1/b5-4+,11-6-,14-10+,24-15+.
What are the key properties of benzyl-[(2Z,4E,6E)-7-(2,4,6-trimethoxyphenyl)hepta-2,4,6-trienylidene]azanium?
benzyl-[(2Z,4E,6E)-7-(2,4,6-trimethoxyphenyl)hepta-2,4,6-trienylidene]azanium has a molecular weight of 364.47 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2Z,4E,6E)-7-(2,4,6-trimethoxyphenyl)hepta-2,4,6-trienylidene]azanium is sourced from PubChem (CID 143521937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).