ethylidene-[5-(10-imino-5-methyl-9-methylidene-4-oxododeca-2,11-dienyl)-2-methoxybenzoyl]-methylazanium

C25H33N2O3+ — CID 123840894

IUPACethylidene-[5-(10-imino-5-methyl-9-methylidene-4-oxododeca-2,11-dienyl)-2-methoxybenzoyl]-methylazanium
SMILES[H]/N=C(\C=C)C(=C)CCCC(C)C(=O)C=CCc1ccc(OC)c(C(=O)/[N+](C)=C/C)c1
InChIInChI=1S/C25H33N2O3/c1-7-22(26)18(3)11-9-12-19(4)23(28)14-10-13-20-15-16-24(30-6)21(17-20)25(29)27(5)8-2/h7-8,10,14-17,19,26H,1,3,9,11-13H2,2,4-6H3/q+1/b14-10?,26-22+,27-8+
InChIKeyDTOWFKJOZSUNDE-SKZMAYNKSA-N
MW409.55 g/mol
LogP4.80
Rot. Bonds12

About ethylidene-[5-(10-imino-5-methyl-9-methylidene-4-oxododeca-2,11-dienyl)-2-methoxybenzoyl]-methylazanium

ethylidene-[5-(10-imino-5-methyl-9-methylidene-4-oxododeca-2,11-dienyl)-2-methoxybenzoyl]-methylazanium (PubChem CID 123840894) has the molecular formula C25H33N2O3+ and a molecular weight of 409.55 g/mol. Its IUPAC name is ethylidene-[5-(10-imino-5-methyl-9-methylidene-4-oxododeca-2,11-dienyl)-2-methoxybenzoyl]-methylazanium.

Molecular Properties

Compound Nameethylidene-[5-(10-imino-5-methyl-9-methylidene-4-oxododeca-2,11-dienyl)-2-methoxybenzoyl]-methylazanium
PubChem CID123840894
Molecular FormulaC25H33N2O3+
Molecular Weight409.55 g/mol
Exact Mass409.25
IUPAC Nameethylidene-[5-(10-imino-5-methyl-9-methylidene-4-oxododeca-2,11-dienyl)-2-methoxybenzoyl]-methylazanium
SMILES[H]/N=C(\C=C)C(=C)CCCC(C)C(=O)C=CCc1ccc(OC)c(C(=O)/[N+](C)=C/C)c1
InChIInChI=1S/C25H33N2O3/c1-7-22(26)18(3)11-9-12-19(4)23(28)14-10-13-20-15-16-24(30-6)21(17-20)25(29)27(5)8-2/h7-8,10,14-17,19,26H,1,3,9,11-13H2,2,4-6H3/q+1/b14-10?,26-22+,27-8+
InChIKeyDTOWFKJOZSUNDE-SKZMAYNKSA-N
XLogP4.80
TPSA70.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[(1E,11E)-10-imino-5-methyl-9-methylidene-4-oxotrideca-1,11-dienyl]-2-methoxybenzamide
CID 123828728
(1E,11E)-10-imino-1-[3-(2-iminopropanoyl)-4-methoxyphenyl]-5-methyl-9-methylidenetrideca-1,11-dien-4-one
CID 123809434
9-[5-[(E,5S)-9-amino-5-[[5-[(5R)-9-[5-[8-amino-4-[1-[5-[(E)-9-amino-5-methyl-4-oxonon-2-enyl]-2-hydroxyphenyl]-1-oxopropan-2-yl]-3-oxooct-1-en-2-yl]-2-hydroxyphenyl]-5-(4-aminobutyl)-4,9-dioxononyl]-2-methoxybenzoyl]amino]-4-oxonon-2-enyl]-2-methoxyphenyl]-9-oxononanoic acid
CID 131994785
2-methoxy-5-[[methyl(2-propan-2-yloxyethyl)amino]methyl]benzenecarboximidamide
CID 81056628
propan-2-yl 5-ethyl-2-methoxybenzoate
CID 82551716
5-ethyl-2-methoxybenzenecarboximidamide
CID 82490617
2-chloro-1-(5-ethyl-2-methoxyphenyl)propan-1-one
CID 82267769
1-(5-ethyl-2-methoxyphenyl)-2-(methylamino)butan-1-one
CID 112512244
(Z)-7-(3,4-dimethoxyphenyl)hept-5-enoic acid
CID 146568350
4-ethyl-1-methoxy-2-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzene
CID 143483405
bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
CID 139030994
(3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one
CID 162056372

Frequently Asked Questions

What is the IUPAC name of ethylidene-[5-(10-imino-5-methyl-9-methylidene-4-oxododeca-2,11-dienyl)-2-methoxybenzoyl]-methylazanium?
The IUPAC name of ethylidene-[5-(10-imino-5-methyl-9-methylidene-4-oxododeca-2,11-dienyl)-2-methoxybenzoyl]-methylazanium (CID 123840894) is ethylidene-[5-(10-imino-5-methyl-9-methylidene-4-oxododeca-2,11-dienyl)-2-methoxybenzoyl]-methylazanium.
What is the SMILES notation for ethylidene-[5-(10-imino-5-methyl-9-methylidene-4-oxododeca-2,11-dienyl)-2-methoxybenzoyl]-methylazanium?
The canonical SMILES for ethylidene-[5-(10-imino-5-methyl-9-methylidene-4-oxododeca-2,11-dienyl)-2-methoxybenzoyl]-methylazanium is [H]/N=C(\C=C)C(=C)CCCC(C)C(=O)C=CCc1ccc(OC)c(C(=O)/[N+](C)=C/C)c1.
What is the InChIKey of ethylidene-[5-(10-imino-5-methyl-9-methylidene-4-oxododeca-2,11-dienyl)-2-methoxybenzoyl]-methylazanium?
The InChIKey is DTOWFKJOZSUNDE-SKZMAYNKSA-N. The full InChI is InChI=1S/C25H33N2O3/c1-7-22(26)18(3)11-9-12-19(4)23(28)14-10-13-20-15-16-24(30-6)21(17-20)25(29)27(5)8-2/h7-8,10,14-17,19,26H,1,3,9,11-13H2,2,4-6H3/q+1/b14-10?,26-22+,27-8+.
What are the key properties of ethylidene-[5-(10-imino-5-methyl-9-methylidene-4-oxododeca-2,11-dienyl)-2-methoxybenzoyl]-methylazanium?
ethylidene-[5-(10-imino-5-methyl-9-methylidene-4-oxododeca-2,11-dienyl)-2-methoxybenzoyl]-methylazanium has a molecular weight of 409.55 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethylidene-[5-(10-imino-5-methyl-9-methylidene-4-oxododeca-2,11-dienyl)-2-methoxybenzoyl]-methylazanium is sourced from PubChem (CID 123840894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).