butane;N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;methane;tungsten

C25H51N2O3W- — CID 166077680

IUPACbutane;N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;methane;tungsten
SMILESC.CC.CC.CC.CC.CCCC.O=C1CCC(NC(=O)C2=CCCC=[C-]2)C(=O)N1.[W]
InChIInChI=1S/C12H13N2O3.C4H10.4C2H6.CH4.W/c15-10-7-6-9(12(17)14-10)13-11(16)8-4-2-1-3-5-8;1-3-4-2;4*1-2;;/h2,5,9H,1,3,6-7H2,(H,13,16)(H,14,15,17);3-4H2,1-2H3;4*1-2H3;1H4;/q-1;;;;;;;
InChIKeyMLJJXZDULWCWGQ-UHFFFAOYSA-N
MW611.53 g/mol
LogP6.53
Rot. Bonds3

About butane;N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;methane;tungsten

butane;N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;methane;tungsten (PubChem CID 166077680) has the molecular formula C25H51N2O3W- and a molecular weight of 611.53 g/mol. Its IUPAC name is butane;N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;methane;tungsten.

Molecular Properties

Compound Namebutane;N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;methane;tungsten
PubChem CID166077680
Molecular FormulaC25H51N2O3W-
Molecular Weight611.53 g/mol
Exact Mass611.34
IUPAC Namebutane;N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;methane;tungsten
SMILESC.CC.CC.CC.CC.CCCC.O=C1CCC(NC(=O)C2=CCCC=[C-]2)C(=O)N1.[W]
InChIInChI=1S/C12H13N2O3.C4H10.4C2H6.CH4.W/c15-10-7-6-9(12(17)14-10)13-11(16)8-4-2-1-3-5-8;1-3-4-2;4*1-2;;/h2,5,9H,1,3,6-7H2,(H,13,16)(H,14,15,17);3-4H2,1-2H3;4*1-2H3;1H4;/q-1;;;;;;;
InChIKeyMLJJXZDULWCWGQ-UHFFFAOYSA-N
XLogP6.53
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.53
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dioxopiperidin-3-yl)-5-methoxycyclohexa-1,5-diene-1-carboxamide;ethane;tungsten
CID 165136668
N-(2,6-dioxopiperidin-3-yl)-4,5-difluorocyclohexa-1,5-diene-1-carboxamide;ethane;methanethiol;tungsten
CID 171846804
N-(2,6-dioxopiperidin-3-yl)-4-propylbenzamide
CID 168945690
N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 156866709
N-(2,6-dioxopiperidin-3-yl)-4-ethylsulfonylbenzamide
CID 146124036
ethane;N-(3-methyl-2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;tungsten
CID 155583810
ethane;S-ethyl N-(2,6-dioxopiperidin-3-yl)carbamothioate
CID 166478743
4-chloro-N-[(3R)-2,6-dioxopiperidin-3-yl]benzamide
CID 2363882
2-acetyl-N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 144714237
4-amino-N-(2,6-dioxopiperidin-3-yl)-3,6-difluorocyclohepta-1,4,6-triene-1-carboxamide;tungsten
CID 171846820
N-(2,6-dioxopiperidin-3-yl)-3-methylcyclohexa-1,5-diene-1-carboxamide
CID 166078027
N-[(3S)-2,6-dioxopiperidin-3-yl]pyrimidine-2-carboxamide
CID 156797860

Frequently Asked Questions

What is the IUPAC name of butane;N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;methane;tungsten?
The IUPAC name of butane;N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;methane;tungsten (CID 166077680) is butane;N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;methane;tungsten.
What is the SMILES notation for butane;N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;methane;tungsten?
The canonical SMILES for butane;N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;methane;tungsten is C.CC.CC.CC.CC.CCCC.O=C1CCC(NC(=O)C2=CCCC=[C-]2)C(=O)N1.[W].
What is the InChIKey of butane;N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;methane;tungsten?
The InChIKey is MLJJXZDULWCWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2O3.C4H10.4C2H6.CH4.W/c15-10-7-6-9(12(17)14-10)13-11(16)8-4-2-1-3-5-8;1-3-4-2;4*1-2;;/h2,5,9H,1,3,6-7H2,(H,13,16)(H,14,15,17);3-4H2,1-2H3;4*1-2H3;1H4;/q-1;;;;;;;.
What are the key properties of butane;N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;methane;tungsten?
butane;N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;methane;tungsten has a molecular weight of 611.53 g/mol, XLogP of 6.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-(2,6-dioxopiperidin-3-yl)cyclohexa-1,5-diene-1-carboxamide;ethane;methane;tungsten is sourced from PubChem (CID 166077680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).