[2-[2-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium

C20H30Cl2N3O+ — CID 131885495

IUPAC[2-[2-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
SMILESCCCCCCC(/C=C/c1ccc(Cl)c(Cl)c1)=NNC(=O)C[N+](C)(C)C
InChIInChI=1S/C20H29Cl2N3O/c1-5-6-7-8-9-17(23-24-20(26)15-25(2,3)4)12-10-16-11-13-18(21)19(22)14-16/h10-14H,5-9,15H2,1-4H3/p+1/b12-10+,23-17?
InChIKeyYYSKFWJSNVCJED-OGTQSECRSA-O
MW399.39 g/mol
LogP5.16
Rot. Bonds10

About [2-[2-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium

[2-[2-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium (PubChem CID 131885495) has the molecular formula C20H30Cl2N3O+ and a molecular weight of 399.39 g/mol. Its IUPAC name is [2-[2-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[2-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
PubChem CID131885495
Molecular FormulaC20H30Cl2N3O+
Molecular Weight399.39 g/mol
Exact Mass398.18
IUPAC Name[2-[2-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
SMILESCCCCCCC(/C=C/c1ccc(Cl)c(Cl)c1)=NNC(=O)C[N+](C)(C)C
InChIInChI=1S/C20H29Cl2N3O/c1-5-6-7-8-9-17(23-24-20(26)15-25(2,3)4)12-10-16-11-13-18(21)19(22)14-16/h10-14H,5-9,15H2,1-4H3/p+1/b12-10+,23-17?
InChIKeyYYSKFWJSNVCJED-OGTQSECRSA-O
XLogP5.16
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.39
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide chloride
CID 54607420
[[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]thiourea
CID 131859994
N-[(E)-[(Z)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2,3,4,5,6-pentafluoroaniline
CID 92528675
[2-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 5474227
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]dodecanamide
CID 6059481
N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide
CID 4104627
N,N'-bis[1-(3,4-dichlorophenyl)ethylideneamino]octanediamide
CID 3439287
N-(5-acetamido-2-chlorophenyl)octanamide
CID 60538690
N-[(3,4-dichlorophenyl)methyl]nonanamide
CID 4058649
N-[1-(4-chlorophenyl)ethylideneamino]dodecanamide
CID 3558408
N-[(4-chlorophenyl)methylideneamino]hexanamide
CID 4197078
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[2-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium (CID 131885495) is [2-[2-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[2-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[2-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium is CCCCCCC(/C=C/c1ccc(Cl)c(Cl)c1)=NNC(=O)C[N+](C)(C)C.
What is the InChIKey of [2-[2-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
The InChIKey is YYSKFWJSNVCJED-OGTQSECRSA-O. The full InChI is InChI=1S/C20H29Cl2N3O/c1-5-6-7-8-9-17(23-24-20(26)15-25(2,3)4)12-10-16-11-13-18(21)19(22)14-16/h10-14H,5-9,15H2,1-4H3/p+1/b12-10+,23-17?.
What are the key properties of [2-[2-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
[2-[2-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium has a molecular weight of 399.39 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 131885495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).