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

C104H189N5O9 — CID 158810953

IUPAC2-[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
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)OCCN(CCN(C)CC)C(C)(C)C.CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1.CCN(C)CCN(CCO)C(C)(C)C
InChIInChI=1S/C49H92N2O3.C44H71NO5.C11H26N2O/c1-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(54-48(52)53-46-45-51(49(4,5)6)44-43-50(7)10-3)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(49-44(46)50-43-39-37-41(38-40-43)45(47)48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6-12(5)7-8-13(9-10-14)11(2,3)4/h17-20,23-26,47H,8-16,21-22,27-46H2,1-7H3;11-14,17-20,37-40,42H,3-10,15-16,21-36H2,1-2H3;14H,6-10H2,1-5H3/b19-17-,20-18-,25-23-,26-24-;13-11-,14-12-,19-17-,20-18-;
InChIKeyIURHMTVQJFLMRE-IVQWEIEASA-N
MW1653.68 g/mol
LogP30.88
Rot. Bonds77

About 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

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 (PubChem CID 158810953) has the molecular formula C104H189N5O9 and a molecular weight of 1653.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158810953
Molecular FormulaC104H189N5O9
Molecular Weight1653.68 g/mol
Exact Mass1652.45
IUPAC Name2-[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
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)OCCN(CCN(C)CC)C(C)(C)C.CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1.CCN(C)CCN(CCO)C(C)(C)C
InChIInChI=1S/C49H92N2O3.C44H71NO5.C11H26N2O/c1-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(54-48(52)53-46-45-51(49(4,5)6)44-43-50(7)10-3)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(49-44(46)50-43-39-37-41(38-40-43)45(47)48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6-12(5)7-8-13(9-10-14)11(2,3)4/h17-20,23-26,47H,8-16,21-22,27-46H2,1-7H3;11-14,17-20,37-40,42H,3-10,15-16,21-36H2,1-2H3;14H,6-10H2,1-5H3/b19-17-,20-18-,25-23-,26-24-;13-11-,14-12-,19-17-,20-18-;
InChIKeyIURHMTVQJFLMRE-IVQWEIEASA-N
XLogP30.88
TPSA147.39 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds77
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001653.68
LogP ≤ 530.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
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
10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid
CID 172728167
butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164737802
[9-heptadecan-9-yloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]-9-oxononyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 172607810
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-butyloctyl 5-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164938717
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyicosanoate
CID 156752967
2-butyloctyl 10-(4-nitrophenoxy)carbonyloxyhexadecanoate
CID 155368708

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)OCCN(CCN(C)CC)C(C)(C)C.CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)Oc1ccc([N+](=O)[O-])cc1.CCN(C)CCN(CCO)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is IURHMTVQJFLMRE-IVQWEIEASA-N. The full InChI is InChI=1S/C49H92N2O3.C44H71NO5.C11H26N2O/c1-8-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(54-48(52)53-46-45-51(49(4,5)6)44-43-50(7)10-3)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-9-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(49-44(46)50-43-39-37-41(38-40-43)45(47)48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6-12(5)7-8-13(9-10-14)11(2,3)4/h17-20,23-26,47H,8-16,21-22,27-46H2,1-7H3;11-14,17-20,37-40,42H,3-10,15-16,21-36H2,1-2H3;14H,6-10H2,1-5H3/b19-17-,20-18-,25-23-,26-24-;13-11-,14-12-,19-17-,20-18-;.
What are the key properties of 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?
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 has a molecular weight of 1653.68 g/mol, XLogP of 30.88, 77 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158810953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).