2-[2-(diethylamino)ethyl-methylamino]ethanol;2-[2-(diethylamino)ethyl-methylamino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate

C56H110N4O4 — CID 159125317

IUPAC2-[2-(diethylamino)ethyl-methylamino]ethanol;2-[2-(diethylamino)ethyl-methylamino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)OCCN(C)CCN(CC)CC.CCN(CC)CCN(C)CCO
InChIInChI=1S/C47H88N2O3.C9H22N2O/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46(52-47(50)51-45-44-48(5)42-43-49(8-3)9-4)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2;1-4-11(5-2)7-6-10(3)8-9-12/h16-19,22-25,46H,6-15,20-21,26-45H2,1-5H3;12H,4-9H2,1-3H3/b18-16-,19-17-,24-22-,25-23-;
InChIKeyKGEWPALXKSUJPA-DNWGZANHSA-N
MW903.52 g/mol
LogP14.44
Rot. Bonds46

About 2-[2-(diethylamino)ethyl-methylamino]ethanol;2-[2-(diethylamino)ethyl-methylamino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate

2-[2-(diethylamino)ethyl-methylamino]ethanol;2-[2-(diethylamino)ethyl-methylamino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate (PubChem CID 159125317) has the molecular formula C56H110N4O4 and a molecular weight of 903.52 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl-methylamino]ethanol;2-[2-(diethylamino)ethyl-methylamino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl-methylamino]ethanol;2-[2-(diethylamino)ethyl-methylamino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate
PubChem CID159125317
Molecular FormulaC56H110N4O4
Molecular Weight903.52 g/mol
Exact Mass902.85
IUPAC Name2-[2-(diethylamino)ethyl-methylamino]ethanol;2-[2-(diethylamino)ethyl-methylamino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)OCCN(C)CCN(CC)CC.CCN(CC)CCN(C)CCO
InChIInChI=1S/C47H88N2O3.C9H22N2O/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46(52-47(50)51-45-44-48(5)42-43-49(8-3)9-4)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2;1-4-11(5-2)7-6-10(3)8-9-12/h16-19,22-25,46H,6-15,20-21,26-45H2,1-5H3;12H,4-9H2,1-3H3/b18-16-,19-17-,24-22-,25-23-;
InChIKeyKGEWPALXKSUJPA-DNWGZANHSA-N
XLogP14.44
TPSA68.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.52
LogP ≤ 514.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(diethylamino)propyl [(12Z,15Z)-henicosa-12,15-dien-3-yl] carbonate
CID 175912089
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 118168762
3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
CID 156666470
3-(dimethylamino)propyl [(21Z,24Z)-triaconta-21,24-dien-13-yl] carbonate;methane
CID 159010618
4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
CID 90466297
[2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663734
1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate
CID 123740228
2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate
CID 153372673
2-[2-aminoethyl(methyl)amino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate;tert-butyl 4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonyloxyethyl-methylamino]butanoate
CID 159033836
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]pentadecanoic acid
CID 174191624
2-[tert-butyl-[2-[ethyl(methyl)amino]ethyl]amino]ethanol;2-[tert-butyl-[2-[ethyl(methyl)amino]ethyl]amino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate;[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] (4-nitrophenyl) carbonate
CID 158810953

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl-methylamino]ethanol;2-[2-(diethylamino)ethyl-methylamino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate?
The IUPAC name of 2-[2-(diethylamino)ethyl-methylamino]ethanol;2-[2-(diethylamino)ethyl-methylamino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate (CID 159125317) is 2-[2-(diethylamino)ethyl-methylamino]ethanol;2-[2-(diethylamino)ethyl-methylamino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate.
What is the SMILES notation for 2-[2-(diethylamino)ethyl-methylamino]ethanol;2-[2-(diethylamino)ethyl-methylamino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate?
The canonical SMILES for 2-[2-(diethylamino)ethyl-methylamino]ethanol;2-[2-(diethylamino)ethyl-methylamino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)OCCN(C)CCN(CC)CC.CCN(CC)CCN(C)CCO.
What is the InChIKey of 2-[2-(diethylamino)ethyl-methylamino]ethanol;2-[2-(diethylamino)ethyl-methylamino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate?
The InChIKey is KGEWPALXKSUJPA-DNWGZANHSA-N. The full InChI is InChI=1S/C47H88N2O3.C9H22N2O/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46(52-47(50)51-45-44-48(5)42-43-49(8-3)9-4)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2;1-4-11(5-2)7-6-10(3)8-9-12/h16-19,22-25,46H,6-15,20-21,26-45H2,1-5H3;12H,4-9H2,1-3H3/b18-16-,19-17-,24-22-,25-23-;.
What are the key properties of 2-[2-(diethylamino)ethyl-methylamino]ethanol;2-[2-(diethylamino)ethyl-methylamino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate?
2-[2-(diethylamino)ethyl-methylamino]ethanol;2-[2-(diethylamino)ethyl-methylamino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate has a molecular weight of 903.52 g/mol, XLogP of 14.44, 46 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl-methylamino]ethanol;2-[2-(diethylamino)ethyl-methylamino]ethyl [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] carbonate is sourced from PubChem (CID 159125317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).