[9-[(E)-2-[(dimethylamino)methylamino]ethylideneamino]oxy-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate

C40H75N3O5 — CID 129254044

IUPAC[9-[(E)-2-[(dimethylamino)methylamino]ethylideneamino]oxy-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate
SMILESCCCCCC/C=C\C(=O)OCCCCCCCCC(CCCCCCCCOC(=O)/C=C\CCCCCC)O/N=C/CNCN(C)C
InChIInChI=1S/C40H75N3O5/c1-5-7-9-11-19-25-31-39(44)46-35-27-21-15-13-17-23-29-38(48-42-34-33-41-37-43(3)4)30-24-18-14-16-22-28-36-47-40(45)32-26-20-12-10-8-6-2/h25-26,31-32,34,38,41H,5-24,27-30,33,35-37H2,1-4H3/b31-25-,32-26-,42-34+
InChIKeyPDMKTVJACANKEE-HVDCQEPISA-N
MW678.06 g/mol
LogP10.07
Rot. Bonds36

About [9-[(E)-2-[(dimethylamino)methylamino]ethylideneamino]oxy-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate

[9-[(E)-2-[(dimethylamino)methylamino]ethylideneamino]oxy-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate (PubChem CID 129254044) has the molecular formula C40H75N3O5 and a molecular weight of 678.06 g/mol. Its IUPAC name is [9-[(E)-2-[(dimethylamino)methylamino]ethylideneamino]oxy-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate.

Molecular Properties

Compound Name[9-[(E)-2-[(dimethylamino)methylamino]ethylideneamino]oxy-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate
PubChem CID129254044
Molecular FormulaC40H75N3O5
Molecular Weight678.06 g/mol
Exact Mass677.57
IUPAC Name[9-[(E)-2-[(dimethylamino)methylamino]ethylideneamino]oxy-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate
SMILESCCCCCC/C=C\C(=O)OCCCCCCCCC(CCCCCCCCOC(=O)/C=C\CCCCCC)O/N=C/CNCN(C)C
InChIInChI=1S/C40H75N3O5/c1-5-7-9-11-19-25-31-39(44)46-35-27-21-15-13-17-23-29-38(48-42-34-33-41-37-43(3)4)30-24-18-14-16-22-28-36-47-40(45)32-26-20-12-10-8-6-2/h25-26,31-32,34,38,41H,5-24,27-30,33,35-37H2,1-4H3/b31-25-,32-26-,42-34+
InChIKeyPDMKTVJACANKEE-HVDCQEPISA-N
XLogP10.07
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.06
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [9-[(E)-2-[(dimethylamino)methylamino]ethylideneamino]oxy-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate with MolForge

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Related Compounds

heptyl icos-2-enoate
CID 91580884
dodecyl octadec-2-enoate
CID 71338613
butyl icos-2-enoate
CID 91561454
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360
dihexyl (2Z,21Z)-12-[6-(dimethylamino)-3,3,5,5-tetramethylhexanoyl]oxytricosa-2,21-dienedioate
CID 129254026
bis[(E)-octadec-9-enyl] (E)-but-2-enedioate
CID 6436864
decyl (E)-5-[[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl]amino]octadec-2-enoate
CID 172556991
bis(dodec-7-enyl) (Z)-but-2-enedioate
CID 175499448
[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
CID 172556529
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393

Frequently Asked Questions

What is the IUPAC name of [9-[(E)-2-[(dimethylamino)methylamino]ethylideneamino]oxy-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate?
The IUPAC name of [9-[(E)-2-[(dimethylamino)methylamino]ethylideneamino]oxy-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate (CID 129254044) is [9-[(E)-2-[(dimethylamino)methylamino]ethylideneamino]oxy-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate.
What is the SMILES notation for [9-[(E)-2-[(dimethylamino)methylamino]ethylideneamino]oxy-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate?
The canonical SMILES for [9-[(E)-2-[(dimethylamino)methylamino]ethylideneamino]oxy-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate is CCCCCC/C=C\C(=O)OCCCCCCCCC(CCCCCCCCOC(=O)/C=C\CCCCCC)O/N=C/CNCN(C)C.
What is the InChIKey of [9-[(E)-2-[(dimethylamino)methylamino]ethylideneamino]oxy-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate?
The InChIKey is PDMKTVJACANKEE-HVDCQEPISA-N. The full InChI is InChI=1S/C40H75N3O5/c1-5-7-9-11-19-25-31-39(44)46-35-27-21-15-13-17-23-29-38(48-42-34-33-41-37-43(3)4)30-24-18-14-16-22-28-36-47-40(45)32-26-20-12-10-8-6-2/h25-26,31-32,34,38,41H,5-24,27-30,33,35-37H2,1-4H3/b31-25-,32-26-,42-34+.
What are the key properties of [9-[(E)-2-[(dimethylamino)methylamino]ethylideneamino]oxy-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate?
[9-[(E)-2-[(dimethylamino)methylamino]ethylideneamino]oxy-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate has a molecular weight of 678.06 g/mol, XLogP of 10.07, 36 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(E)-2-[(dimethylamino)methylamino]ethylideneamino]oxy-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate is sourced from PubChem (CID 129254044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).