bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate

C66H128N2O5 — CID 155097942

IUPACbis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate
SMILESCCCCCC/C=C\CCCCCCCCN(C(=O)CCCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C66H128N2O5/c1-8-13-18-21-22-23-24-25-26-27-28-33-38-46-58-68(64(69)54-45-47-57-67(6)7)63(52-41-34-29-31-36-43-55-65(70)72-59-61(48-16-11-4)50-39-19-14-9-2)53-42-35-30-32-37-44-56-66(71)73-60-62(49-17-12-5)51-40-20-15-10-3/h23-24,61-63H,8-22,25-60H2,1-7H3/b24-23-
InChIKeyZONDBDXCWLGHSO-VHXPQNKSSA-N
MW1029.76 g/mol
LogP20.05
Rot. Bonds58

About bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate

bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate (PubChem CID 155097942) has the molecular formula C66H128N2O5 and a molecular weight of 1029.76 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate
PubChem CID155097942
Molecular FormulaC66H128N2O5
Molecular Weight1029.76 g/mol
Exact Mass1028.98
IUPAC Namebis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate
SMILESCCCCCC/C=C\CCCCCCCCN(C(=O)CCCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C66H128N2O5/c1-8-13-18-21-22-23-24-25-26-27-28-33-38-46-58-68(64(69)54-45-47-57-67(6)7)63(52-41-34-29-31-36-43-55-65(70)72-59-61(48-16-11-4)50-39-19-14-9-2)53-42-35-30-32-37-44-56-66(71)73-60-62(49-17-12-5)51-40-20-15-10-3/h23-24,61-63H,8-22,25-60H2,1-7H3/b24-23-
InChIKeyZONDBDXCWLGHSO-VHXPQNKSSA-N
XLogP20.05
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds58
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.76
LogP ≤ 520.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate?
The IUPAC name of bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate (CID 155097942) is bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate.
What is the SMILES notation for bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate?
The canonical SMILES for bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate is CCCCCC/C=C\CCCCCCCCN(C(=O)CCCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate?
The InChIKey is ZONDBDXCWLGHSO-VHXPQNKSSA-N. The full InChI is InChI=1S/C66H128N2O5/c1-8-13-18-21-22-23-24-25-26-27-28-33-38-46-58-68(64(69)54-45-47-57-67(6)7)63(52-41-34-29-31-36-43-55-65(70)72-59-61(48-16-11-4)50-39-19-14-9-2)53-42-35-30-32-37-44-56-66(71)73-60-62(49-17-12-5)51-40-20-15-10-3/h23-24,61-63H,8-22,25-60H2,1-7H3/b24-23-.
What are the key properties of bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate?
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate has a molecular weight of 1029.76 g/mol, XLogP of 20.05, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-[(Z)-hexadec-9-enyl]amino]nonadecanedioate is sourced from PubChem (CID 155097942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).