bis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc

C46H87N2O5Zn- — CID 171792495

IUPACbis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc
SMILESCCCC(C)(C)CN(C)C.[CH2-]NC(=O)C(CCCCCCCC(=O)OC/C=C\CCCCCC)CCCCCCCC(=O)OC/C=C\CCCCCC.[Zn]
InChIInChI=1S/C37H66NO5.C9H21N.Zn/c1-4-6-8-10-12-20-26-32-42-35(39)30-24-18-14-16-22-28-34(37(41)38-3)29-23-17-15-19-25-31-36(40)43-33-27-21-13-11-9-7-5-2;1-6-7-9(2,3)8-10(4)5;/h20-21,26-27,34H,3-19,22-25,28-33H2,1-2H3,(H,38,41);6-8H2,1-5H3;/q-1;;/b26-20-,27-21-;;
InChIKeyAWFKMBMMDVVGJT-QHVFIAGFSA-N
MW813.60 g/mol
LogP12.48
Rot. Bonds35

About bis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc

bis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc (PubChem CID 171792495) has the molecular formula C46H87N2O5Zn- and a molecular weight of 813.60 g/mol. Its IUPAC name is bis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc.

Molecular Properties

Compound Namebis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc
PubChem CID171792495
Molecular FormulaC46H87N2O5Zn-
Molecular Weight813.60 g/mol
Exact Mass811.59
IUPAC Namebis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc
SMILESCCCC(C)(C)CN(C)C.[CH2-]NC(=O)C(CCCCCCCC(=O)OC/C=C\CCCCCC)CCCCCCCC(=O)OC/C=C\CCCCCC.[Zn]
InChIInChI=1S/C37H66NO5.C9H21N.Zn/c1-4-6-8-10-12-20-26-32-42-35(39)30-24-18-14-16-22-28-34(37(41)38-3)29-23-17-15-19-25-31-36(40)43-33-27-21-13-11-9-7-5-2;1-6-7-9(2,3)8-10(4)5;/h20-21,26-27,34H,3-19,22-25,28-33H2,1-2H3,(H,38,41);6-8H2,1-5H3;/q-1;;/b26-20-,27-21-;;
InChIKeyAWFKMBMMDVVGJT-QHVFIAGFSA-N
XLogP12.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.60
LogP ≤ 512.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc with MolForge

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Related Compounds

bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate
CID 129253920
bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate
CID 129254135
bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate
CID 129287953
[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
bis(undec-2-enyl) 7-hydroxytridecanedioate
CID 123671747
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate
CID 176869776
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc?
The IUPAC name of bis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc (CID 171792495) is bis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc.
What is the SMILES notation for bis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc?
The canonical SMILES for bis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc is CCCC(C)(C)CN(C)C.[CH2-]NC(=O)C(CCCCCCCC(=O)OC/C=C\CCCCCC)CCCCCCCC(=O)OC/C=C\CCCCCC.[Zn].
What is the InChIKey of bis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc?
The InChIKey is AWFKMBMMDVVGJT-QHVFIAGFSA-N. The full InChI is InChI=1S/C37H66NO5.C9H21N.Zn/c1-4-6-8-10-12-20-26-32-42-35(39)30-24-18-14-16-22-28-34(37(41)38-3)29-23-17-15-19-25-31-36(40)43-33-27-21-13-11-9-7-5-2;1-6-7-9(2,3)8-10(4)5;/h20-21,26-27,34H,3-19,22-25,28-33H2,1-2H3,(H,38,41);6-8H2,1-5H3;/q-1;;/b26-20-,27-21-;;.
What are the key properties of bis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc?
bis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc has a molecular weight of 813.60 g/mol, XLogP of 12.48, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc is sourced from PubChem (CID 171792495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).