carbanide;(2E,4E)-2-ethenyl-5-methyl-9-[8-(2-oxoethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]nona-2,4-dienamide;tungsten(2+)

C21H33N3O2W — CID 156866932

IUPACcarbanide;(2E,4E)-2-ethenyl-5-methyl-9-[8-(2-oxoethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]nona-2,4-dienamide;tungsten(2+)
SMILESC=C/C(=C\C=C(/C)CCCCN1CC2CCC(C1)N2C[C-]=O)C(N)=O.[CH3-].[W+2]
InChIInChI=1S/C20H30N3O2.CH3.W/c1-3-17(20(21)25)8-7-16(2)6-4-5-11-22-14-18-9-10-19(15-22)23(18)12-13-24;;/h3,7-8,18-19H,1,4-6,9-12,14-15H2,2H3,(H2,21,25);1H3;/q2*-1;+2/b16-7+,17-8+;;
InChIKeyHNWMZSABJUNUFF-CVTGKVSLSA-N
MW543.35 g/mol
LogP2.41
Rot. Bonds10

About carbanide;(2E,4E)-2-ethenyl-5-methyl-9-[8-(2-oxoethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]nona-2,4-dienamide;tungsten(2+)

carbanide;(2E,4E)-2-ethenyl-5-methyl-9-[8-(2-oxoethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]nona-2,4-dienamide;tungsten(2+) (PubChem CID 156866932) has the molecular formula C21H33N3O2W and a molecular weight of 543.35 g/mol. Its IUPAC name is carbanide;(2E,4E)-2-ethenyl-5-methyl-9-[8-(2-oxoethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]nona-2,4-dienamide;tungsten(2+).

Molecular Properties

Compound Namecarbanide;(2E,4E)-2-ethenyl-5-methyl-9-[8-(2-oxoethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]nona-2,4-dienamide;tungsten(2+)
PubChem CID156866932
Molecular FormulaC21H33N3O2W
Molecular Weight543.35 g/mol
Exact Mass543.21
IUPAC Namecarbanide;(2E,4E)-2-ethenyl-5-methyl-9-[8-(2-oxoethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]nona-2,4-dienamide;tungsten(2+)
SMILESC=C/C(=C\C=C(/C)CCCCN1CC2CCC(C1)N2C[C-]=O)C(N)=O.[CH3-].[W+2]
InChIInChI=1S/C20H30N3O2.CH3.W/c1-3-17(20(21)25)8-7-16(2)6-4-5-11-22-14-18-9-10-19(15-22)23(18)12-13-24;;/h3,7-8,18-19H,1,4-6,9-12,14-15H2,2H3,(H2,21,25);1H3;/q2*-1;+2/b16-7+,17-8+;;
InChIKeyHNWMZSABJUNUFF-CVTGKVSLSA-N
XLogP2.41
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;(2E,4E)-2-ethenyl-5-methyl-9-[8-(2-oxoethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]nona-2,4-dienamide;tungsten(2+)?
The IUPAC name of carbanide;(2E,4E)-2-ethenyl-5-methyl-9-[8-(2-oxoethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]nona-2,4-dienamide;tungsten(2+) (CID 156866932) is carbanide;(2E,4E)-2-ethenyl-5-methyl-9-[8-(2-oxoethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]nona-2,4-dienamide;tungsten(2+).
What is the SMILES notation for carbanide;(2E,4E)-2-ethenyl-5-methyl-9-[8-(2-oxoethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]nona-2,4-dienamide;tungsten(2+)?
The canonical SMILES for carbanide;(2E,4E)-2-ethenyl-5-methyl-9-[8-(2-oxoethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]nona-2,4-dienamide;tungsten(2+) is C=C/C(=C\C=C(/C)CCCCN1CC2CCC(C1)N2C[C-]=O)C(N)=O.[CH3-].[W+2].
What is the InChIKey of carbanide;(2E,4E)-2-ethenyl-5-methyl-9-[8-(2-oxoethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]nona-2,4-dienamide;tungsten(2+)?
The InChIKey is HNWMZSABJUNUFF-CVTGKVSLSA-N. The full InChI is InChI=1S/C20H30N3O2.CH3.W/c1-3-17(20(21)25)8-7-16(2)6-4-5-11-22-14-18-9-10-19(15-22)23(18)12-13-24;;/h3,7-8,18-19H,1,4-6,9-12,14-15H2,2H3,(H2,21,25);1H3;/q2*-1;+2/b16-7+,17-8+;;.
What are the key properties of carbanide;(2E,4E)-2-ethenyl-5-methyl-9-[8-(2-oxoethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]nona-2,4-dienamide;tungsten(2+)?
carbanide;(2E,4E)-2-ethenyl-5-methyl-9-[8-(2-oxoethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]nona-2,4-dienamide;tungsten(2+) has a molecular weight of 543.35 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(2E,4E)-2-ethenyl-5-methyl-9-[8-(2-oxoethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]nona-2,4-dienamide;tungsten(2+) is sourced from PubChem (CID 156866932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).