ethane;[2-[[2-ethylheptanoyl-[3-[2-hydroxyethyl(methyl)amino]propyl]amino]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C57H106N2O6 — CID 170618882

IUPACethane;[2-[[2-ethylheptanoyl-[3-[2-hydroxyethyl(methyl)amino]propyl]amino]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCC.CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CN(CCCN(C)CCO)C(=O)C(CC)CCCCC
InChIInChI=1S/C55H100N2O6.C2H6/c1-6-10-13-15-17-19-21-23-25-27-29-31-33-35-38-42-53(59)62-49-51(48-57(45-40-44-56(5)46-47-58)55(61)52(9-4)41-37-12-8-3)50-63-54(60)43-39-36-34-32-30-28-26-24-22-20-18-16-14-11-7-2;1-2/h17-20,23-26,51-52,58H,6-16,21-22,27-50H2,1-5H3;1-2H3/b19-17-,20-18-,25-23-,26-24-;
InChIKeyBJWLKPQKJNBWGN-FTJUCTAHSA-N
MW915.48 g/mol
LogP15.09
Rot. Bonds46

About ethane;[2-[[2-ethylheptanoyl-[3-[2-hydroxyethyl(methyl)amino]propyl]amino]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

ethane;[2-[[2-ethylheptanoyl-[3-[2-hydroxyethyl(methyl)amino]propyl]amino]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 170618882) has the molecular formula C57H106N2O6 and a molecular weight of 915.48 g/mol. Its IUPAC name is ethane;[2-[[2-ethylheptanoyl-[3-[2-hydroxyethyl(methyl)amino]propyl]amino]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Nameethane;[2-[[2-ethylheptanoyl-[3-[2-hydroxyethyl(methyl)amino]propyl]amino]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID170618882
Molecular FormulaC57H106N2O6
Molecular Weight915.48 g/mol
Exact Mass914.81
IUPAC Nameethane;[2-[[2-ethylheptanoyl-[3-[2-hydroxyethyl(methyl)amino]propyl]amino]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCC.CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CN(CCCN(C)CCO)C(=O)C(CC)CCCCC
InChIInChI=1S/C55H100N2O6.C2H6/c1-6-10-13-15-17-19-21-23-25-27-29-31-33-35-38-42-53(59)62-49-51(48-57(45-40-44-56(5)46-47-58)55(61)52(9-4)41-37-12-8-3)50-63-54(60)43-39-36-34-32-30-28-26-24-22-20-18-16-14-11-7-2;1-2/h17-20,23-26,51-52,58H,6-16,21-22,27-50H2,1-5H3;1-2H3/b19-17-,20-18-,25-23-,26-24-;
InChIKeyBJWLKPQKJNBWGN-FTJUCTAHSA-N
XLogP15.09
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.48
LogP ≤ 515.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;[2-[[2-ethylheptanoyl-[3-[2-hydroxyethyl(methyl)amino]propyl]amino]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[2-[[[(Z)-dec-4-enoyl]-[3-(dimethylamino)propyl]amino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 171658640
[2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 54424817
bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate
CID 164773659
[(2S)-5-[2-hydroxyethyl(methyl)amino]-2-[(6Z,12Z)-octadeca-6,12-dienoyl]oxypentyl] (6Z,12Z)-octadeca-6,12-dienoate
CID 164776892
6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate
CID 171770944
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate
CID 167213359
1-O-[2-[[4-(dimethylamino)butyl-nonanoylamino]methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] 8-O-heptadecan-9-yl octanedioate
CID 171658621
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155245780
[2-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 165008100
[2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate
CID 170791159
bis(2-propylheptyl) (E)-octadec-9-enedioate
CID 138606759

Frequently Asked Questions

What is the IUPAC name of ethane;[2-[[2-ethylheptanoyl-[3-[2-hydroxyethyl(methyl)amino]propyl]amino]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of ethane;[2-[[2-ethylheptanoyl-[3-[2-hydroxyethyl(methyl)amino]propyl]amino]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 170618882) is ethane;[2-[[2-ethylheptanoyl-[3-[2-hydroxyethyl(methyl)amino]propyl]amino]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for ethane;[2-[[2-ethylheptanoyl-[3-[2-hydroxyethyl(methyl)amino]propyl]amino]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for ethane;[2-[[2-ethylheptanoyl-[3-[2-hydroxyethyl(methyl)amino]propyl]amino]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CC.CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CN(CCCN(C)CCO)C(=O)C(CC)CCCCC.
What is the InChIKey of ethane;[2-[[2-ethylheptanoyl-[3-[2-hydroxyethyl(methyl)amino]propyl]amino]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is BJWLKPQKJNBWGN-FTJUCTAHSA-N. The full InChI is InChI=1S/C55H100N2O6.C2H6/c1-6-10-13-15-17-19-21-23-25-27-29-31-33-35-38-42-53(59)62-49-51(48-57(45-40-44-56(5)46-47-58)55(61)52(9-4)41-37-12-8-3)50-63-54(60)43-39-36-34-32-30-28-26-24-22-20-18-16-14-11-7-2;1-2/h17-20,23-26,51-52,58H,6-16,21-22,27-50H2,1-5H3;1-2H3/b19-17-,20-18-,25-23-,26-24-;.
What are the key properties of ethane;[2-[[2-ethylheptanoyl-[3-[2-hydroxyethyl(methyl)amino]propyl]amino]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
ethane;[2-[[2-ethylheptanoyl-[3-[2-hydroxyethyl(methyl)amino]propyl]amino]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 915.48 g/mol, XLogP of 15.09, 46 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-[[2-ethylheptanoyl-[3-[2-hydroxyethyl(methyl)amino]propyl]amino]methyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 170618882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).