[2-[(2Z)-2-[3-(diethylaminomethyl)-4-(2,6-dimethylanilino)-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride

C22H38ClN5O2 — CID 6517012

IUPAC[2-[(2Z)-2-[3-(diethylaminomethyl)-4-(2,6-dimethylanilino)-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
SMILESCCN(CC)CC(C(=O)Nc1c(C)cccc1C)/C(C)=N\NC(=O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C22H37N5O2.ClH/c1-9-26(10-2)14-19(18(5)24-25-20(28)15-27(6,7)8)22(29)23-21-16(3)12-11-13-17(21)4;/h11-13,19H,9-10,14-15H2,1-8H3,(H-,23,25,28,29);1H/b24-18-;
InChIKeyVDHDWRRJSCBMBO-XWASNXTISA-N
MW440.03 g/mol
LogP-0.60
Rot. Bonds10

About [2-[(2Z)-2-[3-(diethylaminomethyl)-4-(2,6-dimethylanilino)-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride

[2-[(2Z)-2-[3-(diethylaminomethyl)-4-(2,6-dimethylanilino)-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride (PubChem CID 6517012) has the molecular formula C22H38ClN5O2 and a molecular weight of 440.03 g/mol. Its IUPAC name is [2-[(2Z)-2-[3-(diethylaminomethyl)-4-(2,6-dimethylanilino)-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-[(2Z)-2-[3-(diethylaminomethyl)-4-(2,6-dimethylanilino)-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
PubChem CID6517012
Molecular FormulaC22H38ClN5O2
Molecular Weight440.03 g/mol
Exact Mass439.27
IUPAC Name[2-[(2Z)-2-[3-(diethylaminomethyl)-4-(2,6-dimethylanilino)-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
SMILESCCN(CC)CC(C(=O)Nc1c(C)cccc1C)/C(C)=N\NC(=O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C22H37N5O2.ClH/c1-9-26(10-2)14-19(18(5)24-25-20(28)15-27(6,7)8)22(29)23-21-16(3)12-11-13-17(21)4;/h11-13,19H,9-10,14-15H2,1-8H3,(H-,23,25,28,29);1H/b24-18-;
InChIKeyVDHDWRRJSCBMBO-XWASNXTISA-N
XLogP-0.60
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.03
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of [2-[(2Z)-2-[3-(diethylaminomethyl)-4-(2,6-dimethylanilino)-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The IUPAC name of [2-[(2Z)-2-[3-(diethylaminomethyl)-4-(2,6-dimethylanilino)-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride (CID 6517012) is [2-[(2Z)-2-[3-(diethylaminomethyl)-4-(2,6-dimethylanilino)-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride.
What is the SMILES notation for [2-[(2Z)-2-[3-(diethylaminomethyl)-4-(2,6-dimethylanilino)-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The canonical SMILES for [2-[(2Z)-2-[3-(diethylaminomethyl)-4-(2,6-dimethylanilino)-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride is CCN(CC)CC(C(=O)Nc1c(C)cccc1C)/C(C)=N\NC(=O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of [2-[(2Z)-2-[3-(diethylaminomethyl)-4-(2,6-dimethylanilino)-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The InChIKey is VDHDWRRJSCBMBO-XWASNXTISA-N. The full InChI is InChI=1S/C22H37N5O2.ClH/c1-9-26(10-2)14-19(18(5)24-25-20(28)15-27(6,7)8)22(29)23-21-16(3)12-11-13-17(21)4;/h11-13,19H,9-10,14-15H2,1-8H3,(H-,23,25,28,29);1H/b24-18-;.
What are the key properties of [2-[(2Z)-2-[3-(diethylaminomethyl)-4-(2,6-dimethylanilino)-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
[2-[(2Z)-2-[3-(diethylaminomethyl)-4-(2,6-dimethylanilino)-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride has a molecular weight of 440.03 g/mol, XLogP of -0.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2Z)-2-[3-(diethylaminomethyl)-4-(2,6-dimethylanilino)-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride is sourced from PubChem (CID 6517012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).