[7-(butylamino)-6-[3-(dimethylamino)propyl-(6-heptadecan-9-yloxy-6-oxohexanoyl)amino]-7-oxoheptyl] (9Z,12Z)-octadeca-9,12-dienoate

C57H107N3O6 — CID 168975999

IUPAC[7-(butylamino)-6-[3-(dimethylamino)propyl-(6-heptadecan-9-yloxy-6-oxohexanoyl)amino]-7-oxoheptyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCC(C(=O)NCCCC)N(CCCN(C)C)C(=O)CCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C57H107N3O6/c1-7-11-15-18-21-22-23-24-25-26-27-28-29-32-37-46-55(62)65-51-40-33-36-44-53(57(64)58-48-14-10-4)60(50-41-49-59(5)6)54(61)45-38-39-47-56(63)66-52(42-34-30-19-16-12-8-2)43-35-31-20-17-13-9-3/h21-22,24-25,52-53H,7-20,23,26-51H2,1-6H3,(H,58,64)/b22-21-,25-24-
InChIKeyNHIGELPTHCIBHZ-HLEFPVAISA-N
MW930.50 g/mol
LogP14.94
Rot. Bonds49

About [7-(butylamino)-6-[3-(dimethylamino)propyl-(6-heptadecan-9-yloxy-6-oxohexanoyl)amino]-7-oxoheptyl] (9Z,12Z)-octadeca-9,12-dienoate

[7-(butylamino)-6-[3-(dimethylamino)propyl-(6-heptadecan-9-yloxy-6-oxohexanoyl)amino]-7-oxoheptyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 168975999) has the molecular formula C57H107N3O6 and a molecular weight of 930.50 g/mol. Its IUPAC name is [7-(butylamino)-6-[3-(dimethylamino)propyl-(6-heptadecan-9-yloxy-6-oxohexanoyl)amino]-7-oxoheptyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[7-(butylamino)-6-[3-(dimethylamino)propyl-(6-heptadecan-9-yloxy-6-oxohexanoyl)amino]-7-oxoheptyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID168975999
Molecular FormulaC57H107N3O6
Molecular Weight930.50 g/mol
Exact Mass929.82
IUPAC Name[7-(butylamino)-6-[3-(dimethylamino)propyl-(6-heptadecan-9-yloxy-6-oxohexanoyl)amino]-7-oxoheptyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCC(C(=O)NCCCC)N(CCCN(C)C)C(=O)CCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C57H107N3O6/c1-7-11-15-18-21-22-23-24-25-26-27-28-29-32-37-46-55(62)65-51-40-33-36-44-53(57(64)58-48-14-10-4)60(50-41-49-59(5)6)54(61)45-38-39-47-56(63)66-52(42-34-30-19-16-12-8-2)43-35-31-20-17-13-9-3/h21-22,24-25,52-53H,7-20,23,26-51H2,1-6H3,(H,58,64)/b22-21-,25-24-
InChIKeyNHIGELPTHCIBHZ-HLEFPVAISA-N
XLogP14.94
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds49
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.50
LogP ≤ 514.94
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 [7-(butylamino)-6-[3-(dimethylamino)propyl-(6-heptadecan-9-yloxy-6-oxohexanoyl)amino]-7-oxoheptyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
bis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 163617151
[(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate
CID 178067435
[(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate
CID 178067395
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid
CID 118061575

Frequently Asked Questions

What is the IUPAC name of [7-(butylamino)-6-[3-(dimethylamino)propyl-(6-heptadecan-9-yloxy-6-oxohexanoyl)amino]-7-oxoheptyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [7-(butylamino)-6-[3-(dimethylamino)propyl-(6-heptadecan-9-yloxy-6-oxohexanoyl)amino]-7-oxoheptyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 168975999) is [7-(butylamino)-6-[3-(dimethylamino)propyl-(6-heptadecan-9-yloxy-6-oxohexanoyl)amino]-7-oxoheptyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [7-(butylamino)-6-[3-(dimethylamino)propyl-(6-heptadecan-9-yloxy-6-oxohexanoyl)amino]-7-oxoheptyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [7-(butylamino)-6-[3-(dimethylamino)propyl-(6-heptadecan-9-yloxy-6-oxohexanoyl)amino]-7-oxoheptyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCC(C(=O)NCCCC)N(CCCN(C)C)C(=O)CCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of [7-(butylamino)-6-[3-(dimethylamino)propyl-(6-heptadecan-9-yloxy-6-oxohexanoyl)amino]-7-oxoheptyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is NHIGELPTHCIBHZ-HLEFPVAISA-N. The full InChI is InChI=1S/C57H107N3O6/c1-7-11-15-18-21-22-23-24-25-26-27-28-29-32-37-46-55(62)65-51-40-33-36-44-53(57(64)58-48-14-10-4)60(50-41-49-59(5)6)54(61)45-38-39-47-56(63)66-52(42-34-30-19-16-12-8-2)43-35-31-20-17-13-9-3/h21-22,24-25,52-53H,7-20,23,26-51H2,1-6H3,(H,58,64)/b22-21-,25-24-.
What are the key properties of [7-(butylamino)-6-[3-(dimethylamino)propyl-(6-heptadecan-9-yloxy-6-oxohexanoyl)amino]-7-oxoheptyl] (9Z,12Z)-octadeca-9,12-dienoate?
[7-(butylamino)-6-[3-(dimethylamino)propyl-(6-heptadecan-9-yloxy-6-oxohexanoyl)amino]-7-oxoheptyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 930.50 g/mol, XLogP of 14.94, 49 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(butylamino)-6-[3-(dimethylamino)propyl-(6-heptadecan-9-yloxy-6-oxohexanoyl)amino]-7-oxoheptyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 168975999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).