2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate

C55H105N5O4 — CID 139882757

IUPAC2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)NC1CCN(C2CCN(CCCN(C)C)CC2)CC1
InChIInChI=1S/C55H105N5O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-54(61)63-50-48-60(56-52-38-46-59(47-39-52)53-40-44-58(45-41-53)43-35-42-57(3)4)49-51-64-55(62)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,52-53,56H,5-18,23-51H2,1-4H3/b21-19-,22-20-
InChIKeyZPHPQJIKOPOKKK-WRBBJXAJSA-N
MW900.48 g/mol
LogP12.83
Rot. Bonds43

About 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate

2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate (PubChem CID 139882757) has the molecular formula C55H105N5O4 and a molecular weight of 900.48 g/mol. Its IUPAC name is 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
PubChem CID139882757
Molecular FormulaC55H105N5O4
Molecular Weight900.48 g/mol
Exact Mass899.82
IUPAC Name2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)NC1CCN(C2CCN(CCCN(C)C)CC2)CC1
InChIInChI=1S/C55H105N5O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-54(61)63-50-48-60(56-52-38-46-59(47-39-52)53-40-44-58(45-41-53)43-35-42-57(3)4)49-51-64-55(62)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,52-53,56H,5-18,23-51H2,1-4H3/b21-19-,22-20-
InChIKeyZPHPQJIKOPOKKK-WRBBJXAJSA-N
XLogP12.83
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.48
LogP ≤ 512.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate with MolForge

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Related Compounds

undecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate
CID 171562701
2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
CID 118631049
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
bis[2-(dimethylamino)ethyl] octadec-9-enedioate
CID 123953757
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate
CID 89285276
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 175136243
[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 158043530
2-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
CID 54611864
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate
CID 76740441
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate (CID 139882757) is 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)NC1CCN(C2CCN(CCCN(C)C)CC2)CC1.
What is the InChIKey of 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?
The InChIKey is ZPHPQJIKOPOKKK-WRBBJXAJSA-N. The full InChI is InChI=1S/C55H105N5O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-54(61)63-50-48-60(56-52-38-46-59(47-39-52)53-40-44-58(45-41-53)43-35-42-57(3)4)49-51-64-55(62)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,52-53,56H,5-18,23-51H2,1-4H3/b21-19-,22-20-.
What are the key properties of 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?
2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate has a molecular weight of 900.48 g/mol, XLogP of 12.83, 43 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 139882757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).