hydrazine;methyl (E)-7-[2-formyl-4-(hydroxyamino)phenyl]-4,5-dioxohept-2-enoate;N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine

C33H44N4O6 — CID 171628467

IUPAChydrazine;methyl (E)-7-[2-formyl-4-(hydroxyamino)phenyl]-4,5-dioxohept-2-enoate;N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine
SMILESCCCCCc1cc(C(C)NC)c2ccccc2c1.COC(=O)/C=C/C(=O)C(=O)CCc1ccc(NO)cc1C=O.NN
InChIInChI=1S/C18H25N.C15H15NO6.H4N2/c1-4-5-6-9-15-12-16-10-7-8-11-17(16)18(13-15)14(2)19-3;1-22-15(20)7-6-14(19)13(18)5-3-10-2-4-12(16-21)8-11(10)9-17;1-2/h7-8,10-14,19H,4-6,9H2,1-3H3;2,4,6-9,16,21H,3,5H2,1H3;1-2H2/b;7-6+;
InChIKeyVUEHJTHULPOJMR-FPCGKXSPSA-N
MW592.74 g/mol
LogP4.77
Rot. Bonds14

About hydrazine;methyl (E)-7-[2-formyl-4-(hydroxyamino)phenyl]-4,5-dioxohept-2-enoate;N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine

hydrazine;methyl (E)-7-[2-formyl-4-(hydroxyamino)phenyl]-4,5-dioxohept-2-enoate;N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine (PubChem CID 171628467) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is hydrazine;methyl (E)-7-[2-formyl-4-(hydroxyamino)phenyl]-4,5-dioxohept-2-enoate;N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine.

Molecular Properties

Compound Namehydrazine;methyl (E)-7-[2-formyl-4-(hydroxyamino)phenyl]-4,5-dioxohept-2-enoate;N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine
PubChem CID171628467
Molecular FormulaC33H44N4O6
Molecular Weight592.74 g/mol
Exact Mass592.33
IUPAC Namehydrazine;methyl (E)-7-[2-formyl-4-(hydroxyamino)phenyl]-4,5-dioxohept-2-enoate;N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine
SMILESCCCCCc1cc(C(C)NC)c2ccccc2c1.COC(=O)/C=C/C(=O)C(=O)CCc1ccc(NO)cc1C=O.NN
InChIInChI=1S/C18H25N.C15H15NO6.H4N2/c1-4-5-6-9-15-12-16-10-7-8-11-17(16)18(13-15)14(2)19-3;1-22-15(20)7-6-14(19)13(18)5-3-10-2-4-12(16-21)8-11(10)9-17;1-2/h7-8,10-14,19H,4-6,9H2,1-3H3;2,4,6-9,16,21H,3,5H2,1H3;1-2H2/b;7-6+;
InChIKeyVUEHJTHULPOJMR-FPCGKXSPSA-N
XLogP4.77
TPSA173.84 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.74
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine
CID 171628469
ethane;hydrazine;methyl (E)-7-[4-acetyl-2-[1-[3-(4-propoxybutyl)naphthalen-1-yl]ethylcarbamoyl]phenyl]-4-methylidene-5-oxohept-2-enoate
CID 171628523
3-decyl-N-methylnaphthalen-1-amine
CID 175279970
methyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54457299
methyl 2-(2-benzyl-5-pentylphenyl)acetate
CID 121334690
N-(1-naphthalen-1-ylethyl)tetradecanamide
CID 86181225
butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 125470407
N-(4-butylphenyl)-N'-naphthalen-1-yloxamide
CID 108502463
methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
CID 172875329
methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 67120808
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474
methyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate
CID 15467784

Frequently Asked Questions

What is the IUPAC name of hydrazine;methyl (E)-7-[2-formyl-4-(hydroxyamino)phenyl]-4,5-dioxohept-2-enoate;N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine?
The IUPAC name of hydrazine;methyl (E)-7-[2-formyl-4-(hydroxyamino)phenyl]-4,5-dioxohept-2-enoate;N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine (CID 171628467) is hydrazine;methyl (E)-7-[2-formyl-4-(hydroxyamino)phenyl]-4,5-dioxohept-2-enoate;N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine.
What is the SMILES notation for hydrazine;methyl (E)-7-[2-formyl-4-(hydroxyamino)phenyl]-4,5-dioxohept-2-enoate;N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine?
The canonical SMILES for hydrazine;methyl (E)-7-[2-formyl-4-(hydroxyamino)phenyl]-4,5-dioxohept-2-enoate;N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine is CCCCCc1cc(C(C)NC)c2ccccc2c1.COC(=O)/C=C/C(=O)C(=O)CCc1ccc(NO)cc1C=O.NN.
What is the InChIKey of hydrazine;methyl (E)-7-[2-formyl-4-(hydroxyamino)phenyl]-4,5-dioxohept-2-enoate;N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine?
The InChIKey is VUEHJTHULPOJMR-FPCGKXSPSA-N. The full InChI is InChI=1S/C18H25N.C15H15NO6.H4N2/c1-4-5-6-9-15-12-16-10-7-8-11-17(16)18(13-15)14(2)19-3;1-22-15(20)7-6-14(19)13(18)5-3-10-2-4-12(16-21)8-11(10)9-17;1-2/h7-8,10-14,19H,4-6,9H2,1-3H3;2,4,6-9,16,21H,3,5H2,1H3;1-2H2/b;7-6+;.
What are the key properties of hydrazine;methyl (E)-7-[2-formyl-4-(hydroxyamino)phenyl]-4,5-dioxohept-2-enoate;N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine?
hydrazine;methyl (E)-7-[2-formyl-4-(hydroxyamino)phenyl]-4,5-dioxohept-2-enoate;N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine has a molecular weight of 592.74 g/mol, XLogP of 4.77, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hydrazine;methyl (E)-7-[2-formyl-4-(hydroxyamino)phenyl]-4,5-dioxohept-2-enoate;N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine is sourced from PubChem (CID 171628467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).