bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate

C47H88N2O6 — CID 129254135

IUPACbis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)NC(=O)OCC(C)(C)CC(C)(C)CN(C)C
InChIInChI=1S/C47H88N2O6/c1-9-11-13-15-17-25-31-37-53-43(50)35-29-23-19-21-27-33-42(48-45(52)55-41-47(5,6)39-46(3,4)40-49(7)8)34-28-22-20-24-30-36-44(51)54-38-32-26-18-16-14-12-10-2/h25-26,31-32,42H,9-24,27-30,33-41H2,1-8H3,(H,48,52)/b31-25-,32-26-
InChIKeySZJMJYFSDAIQBX-WVMMTVHUSA-N
MW777.23 g/mol
LogP12.69
Rot. Bonds37

About bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate

bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate (PubChem CID 129254135) has the molecular formula C47H88N2O6 and a molecular weight of 777.23 g/mol. Its IUPAC name is bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate.

Molecular Properties

Compound Namebis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate
PubChem CID129254135
Molecular FormulaC47H88N2O6
Molecular Weight777.23 g/mol
Exact Mass776.66
IUPAC Namebis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)NC(=O)OCC(C)(C)CC(C)(C)CN(C)C
InChIInChI=1S/C47H88N2O6/c1-9-11-13-15-17-25-31-37-53-43(50)35-29-23-19-21-27-33-42(48-45(52)55-41-47(5,6)39-46(3,4)40-49(7)8)34-28-22-20-24-30-36-44(51)54-38-32-26-18-16-14-12-10-2/h25-26,31-32,42H,9-24,27-30,33-41H2,1-8H3,(H,48,52)/b31-25-,32-26-
InChIKeySZJMJYFSDAIQBX-WVMMTVHUSA-N
XLogP12.69
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.23
LogP ≤ 512.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentyl]carbamoyl]heptadecanedioate
CID 129253920
bis[(E)-non-2-enyl] 9-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxyheptadecanedioate
CID 129287953
bis[(Z)-non-2-enyl] 9-(methanidylcarbamoyl)heptadecanedioate;N,N,2,2-tetramethylpentan-1-amine;zinc
CID 171792495
[(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
[2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate
CID 137473902
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(E)-dec-2-enyl] 9-[dimethylamino(methylamino)methyl]heptadecanedioate
CID 176869776

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate?
The IUPAC name of bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate (CID 129254135) is bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate.
What is the SMILES notation for bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate?
The canonical SMILES for bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate is CCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)NC(=O)OCC(C)(C)CC(C)(C)CN(C)C.
What is the InChIKey of bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate?
The InChIKey is SZJMJYFSDAIQBX-WVMMTVHUSA-N. The full InChI is InChI=1S/C47H88N2O6/c1-9-11-13-15-17-25-31-37-53-43(50)35-29-23-19-21-27-33-42(48-45(52)55-41-47(5,6)39-46(3,4)40-49(7)8)34-28-22-20-24-30-36-44(51)54-38-32-26-18-16-14-12-10-2/h25-26,31-32,42H,9-24,27-30,33-41H2,1-8H3,(H,48,52)/b31-25-,32-26-.
What are the key properties of bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate?
bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate has a molecular weight of 777.23 g/mol, XLogP of 12.69, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-non-2-enyl] 9-[[5-(dimethylamino)-2,2,4,4-tetramethylpentoxy]carbonylamino]heptadecanedioate is sourced from PubChem (CID 129254135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).