[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate

C90H156N4O15 — CID 170016031

IUPAC[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate
SMILESCCC#CCOC(=O)OC(C/C=C\CCCCCCCCOC(=O)CCN(C)CCN(CCN(C)CCC(=O)OCCCCCCCC/C=C\CC(CCCCCC)OC(=O)OCC#CCC)CCN(C)CCC(=O)OCCCCCCCC/C=C\CC(CCCCCC)OC(=O)OCC#CCC)CCCCCC
InChIInChI=1S/C90H156N4O15/c1-10-16-22-46-58-82(107-88(98)104-79-52-19-13-4)61-49-40-34-28-25-31-37-43-55-76-101-85(95)64-67-91(7)70-73-94(74-71-92(8)68-65-86(96)102-77-56-44-38-32-26-29-35-41-50-62-83(59-47-23-17-11-2)108-89(99)105-80-53-20-14-5)75-72-93(9)69-66-87(97)103-78-57-45-39-33-27-30-36-42-51-63-84(60-48-24-18-12-3)109-90(100)106-81-54-21-15-6/h40-42,49-51,82-84H,10-18,22-39,43-48,55-81H2,1-9H3/b49-40-,50-41-,51-42-
InChIKeyRDZMLFXXOBXOLP-LUICUZTASA-N
MW1534.25 g/mol
LogP20.63
Rot. Bonds72

About [(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate

[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate (PubChem CID 170016031) has the molecular formula C90H156N4O15 and a molecular weight of 1534.25 g/mol. Its IUPAC name is [(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate.

Molecular Properties

Compound Name[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate
PubChem CID170016031
Molecular FormulaC90H156N4O15
Molecular Weight1534.25 g/mol
Exact Mass1533.16
IUPAC Name[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate
SMILESCCC#CCOC(=O)OC(C/C=C\CCCCCCCCOC(=O)CCN(C)CCN(CCN(C)CCC(=O)OCCCCCCCC/C=C\CC(CCCCCC)OC(=O)OCC#CCC)CCN(C)CCC(=O)OCCCCCCCC/C=C\CC(CCCCCC)OC(=O)OCC#CCC)CCCCCC
InChIInChI=1S/C90H156N4O15/c1-10-16-22-46-58-82(107-88(98)104-79-52-19-13-4)61-49-40-34-28-25-31-37-43-55-76-101-85(95)64-67-91(7)70-73-94(74-71-92(8)68-65-86(96)102-77-56-44-38-32-26-29-35-41-50-62-83(59-47-23-17-11-2)108-89(99)105-80-53-20-14-5)75-72-93(9)69-66-87(97)103-78-57-45-39-33-27-30-36-42-51-63-84(60-48-24-18-12-3)109-90(100)106-81-54-21-15-6/h40-42,49-51,82-84H,10-18,22-39,43-48,55-81H2,1-9H3/b49-40-,50-41-,51-42-
InChIKeyRDZMLFXXOBXOLP-LUICUZTASA-N
XLogP20.63
TPSA198.45 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds72
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001534.25
LogP ≤ 520.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate with MolForge

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Related Compounds

[(Z)-12-oct-2-ynoxycarbonyloxyoctadec-9-enyl] 3-(dimethylamino)propanoate
CID 170018554
[(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 170015304
[(Z)-18-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 170015545
[(Z)-18-[3-[2-hydroxyethyl-[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 170015543
[(Z)-18-[3-[[3-[(Z)-12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 170015623
4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid
CID 171571895
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
butyl (E)-12-acetyloxyheptadec-9-enoate
CID 11625141
tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
CID 73389311
[(Z)-18-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 170015622
heptadecan-9-yl 8-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]octanoate;7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 162144335
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819

Frequently Asked Questions

What is the IUPAC name of [(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate?
The IUPAC name of [(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate (CID 170016031) is [(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate.
What is the SMILES notation for [(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate?
The canonical SMILES for [(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate is CCC#CCOC(=O)OC(C/C=C\CCCCCCCCOC(=O)CCN(C)CCN(CCN(C)CCC(=O)OCCCCCCCC/C=C\CC(CCCCCC)OC(=O)OCC#CCC)CCN(C)CCC(=O)OCCCCCCCC/C=C\CC(CCCCCC)OC(=O)OCC#CCC)CCCCCC.
What is the InChIKey of [(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate?
The InChIKey is RDZMLFXXOBXOLP-LUICUZTASA-N. The full InChI is InChI=1S/C90H156N4O15/c1-10-16-22-46-58-82(107-88(98)104-79-52-19-13-4)61-49-40-34-28-25-31-37-43-55-76-101-85(95)64-67-91(7)70-73-94(74-71-92(8)68-65-86(96)102-77-56-44-38-32-26-29-35-41-50-62-83(59-47-23-17-11-2)108-89(99)105-80-53-20-14-5)75-72-93(9)69-66-87(97)103-78-57-45-39-33-27-30-36-42-51-63-84(60-48-24-18-12-3)109-90(100)106-81-54-21-15-6/h40-42,49-51,82-84H,10-18,22-39,43-48,55-81H2,1-9H3/b49-40-,50-41-,51-42-.
What are the key properties of [(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate?
[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate has a molecular weight of 1534.25 g/mol, XLogP of 20.63, 72 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enyl] 3-[2-[bis[2-[methyl-[3-oxo-3-[(Z)-12-pent-2-ynoxycarbonyloxyoctadec-9-enoxy]propyl]amino]ethyl]amino]ethyl-methylamino]propanoate is sourced from PubChem (CID 170016031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).