[7-ethoxy-1,7-bis(4-methoxyphenyl)hepta-2,4,6-trienylidene]-diethylazanium tetrafluoroborate

C27H34BF4NO3 — CID 131737664

IUPAC[7-ethoxy-1,7-bis(4-methoxyphenyl)hepta-2,4,6-trienylidene]-diethylazanium tetrafluoroborate
SMILESCCOC(=CC=CC=CC(c1ccc(OC)cc1)=[N+](CC)CC)c1ccc(OC)cc1.F[B-](F)(F)F
InChIInChI=1S/C27H34NO3.BF4/c1-6-28(7-2)26(22-14-18-24(29-4)19-15-22)12-10-9-11-13-27(31-8-3)23-16-20-25(30-5)21-17-23;2-1(3,4)5/h9-21H,6-8H2,1-5H3;/q+1;-1
InChIKeyCIVVGROMDPBFMV-UHFFFAOYSA-N
MW507.38 g/mol
LogP7.04
Rot. Bonds11

About [7-ethoxy-1,7-bis(4-methoxyphenyl)hepta-2,4,6-trienylidene]-diethylazanium tetrafluoroborate

[7-ethoxy-1,7-bis(4-methoxyphenyl)hepta-2,4,6-trienylidene]-diethylazanium tetrafluoroborate (PubChem CID 131737664) has the molecular formula C27H34BF4NO3 and a molecular weight of 507.38 g/mol. Its IUPAC name is [7-ethoxy-1,7-bis(4-methoxyphenyl)hepta-2,4,6-trienylidene]-diethylazanium tetrafluoroborate.

Molecular Properties

Compound Name[7-ethoxy-1,7-bis(4-methoxyphenyl)hepta-2,4,6-trienylidene]-diethylazanium tetrafluoroborate
PubChem CID131737664
Molecular FormulaC27H34BF4NO3
Molecular Weight507.38 g/mol
Exact Mass507.26
IUPAC Name[7-ethoxy-1,7-bis(4-methoxyphenyl)hepta-2,4,6-trienylidene]-diethylazanium tetrafluoroborate
SMILESCCOC(=CC=CC=CC(c1ccc(OC)cc1)=[N+](CC)CC)c1ccc(OC)cc1.F[B-](F)(F)F
InChIInChI=1S/C27H34NO3.BF4/c1-6-28(7-2)26(22-14-18-24(29-4)19-15-22)12-10-9-11-13-27(31-8-3)23-16-20-25(30-5)21-17-23;2-1(3,4)5/h9-21H,6-8H2,1-5H3;/q+1;-1
InChIKeyCIVVGROMDPBFMV-UHFFFAOYSA-N
XLogP7.04
TPSA30.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.38
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-1-ethoxyprop-1-enyl]-4-methoxybenzene
CID 12531526
(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one
CID 142144913
(Z)-[(E)-(4-methoxyphenyl)methylideneamino]-[(2E,4E,6E)-7-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-methylazanium tetrafluoroborate
CID 10974442
(2E,4E)-5-ethoxy-N,N-diethyl-1,5-bis(4-methoxyphenyl)penta-2,4-dien-1-amine
CID 101029005
sodium (2Z,4E)-1-ethoxy-6-(4-methoxyphenyl)-1,6-dioxohexa-2,4-dien-2-olate
CID 23699163
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 102175200
1-methoxy-4-[(1Z,3E)-1-methoxy-5-(4-methoxyphenyl)penta-1,3-dienyl]benzene
CID 164676362
1-methoxy-4-methylbenzene tritetrafluoroborate
CID 175186018
1-methoxy-4-[(Z)-1-methoxyprop-1-enyl]benzene
CID 10329885
ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate
CID 102597026
1-[(3E)-5-ethyl-1-fluoro-4-methylhepta-1,3-dien-3-yl]-4-methoxybenzene
CID 174943693

Frequently Asked Questions

What is the IUPAC name of [7-ethoxy-1,7-bis(4-methoxyphenyl)hepta-2,4,6-trienylidene]-diethylazanium tetrafluoroborate?
The IUPAC name of [7-ethoxy-1,7-bis(4-methoxyphenyl)hepta-2,4,6-trienylidene]-diethylazanium tetrafluoroborate (CID 131737664) is [7-ethoxy-1,7-bis(4-methoxyphenyl)hepta-2,4,6-trienylidene]-diethylazanium tetrafluoroborate.
What is the SMILES notation for [7-ethoxy-1,7-bis(4-methoxyphenyl)hepta-2,4,6-trienylidene]-diethylazanium tetrafluoroborate?
The canonical SMILES for [7-ethoxy-1,7-bis(4-methoxyphenyl)hepta-2,4,6-trienylidene]-diethylazanium tetrafluoroborate is CCOC(=CC=CC=CC(c1ccc(OC)cc1)=[N+](CC)CC)c1ccc(OC)cc1.F[B-](F)(F)F.
What is the InChIKey of [7-ethoxy-1,7-bis(4-methoxyphenyl)hepta-2,4,6-trienylidene]-diethylazanium tetrafluoroborate?
The InChIKey is CIVVGROMDPBFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34NO3.BF4/c1-6-28(7-2)26(22-14-18-24(29-4)19-15-22)12-10-9-11-13-27(31-8-3)23-16-20-25(30-5)21-17-23;2-1(3,4)5/h9-21H,6-8H2,1-5H3;/q+1;-1.
What are the key properties of [7-ethoxy-1,7-bis(4-methoxyphenyl)hepta-2,4,6-trienylidene]-diethylazanium tetrafluoroborate?
[7-ethoxy-1,7-bis(4-methoxyphenyl)hepta-2,4,6-trienylidene]-diethylazanium tetrafluoroborate has a molecular weight of 507.38 g/mol, XLogP of 7.04, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-ethoxy-1,7-bis(4-methoxyphenyl)hepta-2,4,6-trienylidene]-diethylazanium tetrafluoroborate is sourced from PubChem (CID 131737664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).