bis[(Z)-heptadec-8-enyl]-(3-methoxy-3-oxopropyl)-methylazanium

C39H76NO2+ — CID 58595816

IUPACbis[(Z)-heptadec-8-enyl]-(3-methoxy-3-oxopropyl)-methylazanium
SMILESCCCCCCCC/C=C\CCCCCCC[N+](C)(CCCCCCC/C=C\CCCCCCCC)CCC(=O)OC
InChIInChI=1S/C39H76NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(3,38-35-39(41)42-4)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-38H2,1-4H3/q+1/b21-19-,22-20-
InChIKeyRWBBDNRZZPIZHG-WRBBJXAJSA-N
MW591.04 g/mol
LogP12.29
Rot. Bonds33

About bis[(Z)-heptadec-8-enyl]-(3-methoxy-3-oxopropyl)-methylazanium

bis[(Z)-heptadec-8-enyl]-(3-methoxy-3-oxopropyl)-methylazanium (PubChem CID 58595816) has the molecular formula C39H76NO2+ and a molecular weight of 591.04 g/mol. Its IUPAC name is bis[(Z)-heptadec-8-enyl]-(3-methoxy-3-oxopropyl)-methylazanium.

Molecular Properties

Compound Namebis[(Z)-heptadec-8-enyl]-(3-methoxy-3-oxopropyl)-methylazanium
PubChem CID58595816
Molecular FormulaC39H76NO2+
Molecular Weight591.04 g/mol
Exact Mass590.59
IUPAC Namebis[(Z)-heptadec-8-enyl]-(3-methoxy-3-oxopropyl)-methylazanium
SMILESCCCCCCCC/C=C\CCCCCCC[N+](C)(CCCCCCC/C=C\CCCCCCCC)CCC(=O)OC
InChIInChI=1S/C39H76NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(3,38-35-39(41)42-4)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-38H2,1-4H3/q+1/b21-19-,22-20-
InChIKeyRWBBDNRZZPIZHG-WRBBJXAJSA-N
XLogP12.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.04
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium
CID 127032746
hexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium
CID 127032742
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl dodec-5-enoate
CID 86010951
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl (Z)-undec-5-enoate
CID 11469683
methyl (E)-hexadec-11-enoate
CID 5364696

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-heptadec-8-enyl]-(3-methoxy-3-oxopropyl)-methylazanium?
The IUPAC name of bis[(Z)-heptadec-8-enyl]-(3-methoxy-3-oxopropyl)-methylazanium (CID 58595816) is bis[(Z)-heptadec-8-enyl]-(3-methoxy-3-oxopropyl)-methylazanium.
What is the SMILES notation for bis[(Z)-heptadec-8-enyl]-(3-methoxy-3-oxopropyl)-methylazanium?
The canonical SMILES for bis[(Z)-heptadec-8-enyl]-(3-methoxy-3-oxopropyl)-methylazanium is CCCCCCCC/C=C\CCCCCCC[N+](C)(CCCCCCC/C=C\CCCCCCCC)CCC(=O)OC.
What is the InChIKey of bis[(Z)-heptadec-8-enyl]-(3-methoxy-3-oxopropyl)-methylazanium?
The InChIKey is RWBBDNRZZPIZHG-WRBBJXAJSA-N. The full InChI is InChI=1S/C39H76NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(3,38-35-39(41)42-4)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-38H2,1-4H3/q+1/b21-19-,22-20-.
What are the key properties of bis[(Z)-heptadec-8-enyl]-(3-methoxy-3-oxopropyl)-methylazanium?
bis[(Z)-heptadec-8-enyl]-(3-methoxy-3-oxopropyl)-methylazanium has a molecular weight of 591.04 g/mol, XLogP of 12.29, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-heptadec-8-enyl]-(3-methoxy-3-oxopropyl)-methylazanium is sourced from PubChem (CID 58595816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).