bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate

C44H76NO4+ — CID 101335307

IUPACbis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate
SMILESCCCCCC/C=C\CCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCC/C=C\CCCCCC)c[n+](C)c1
InChIInChI=1S/C44H76NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-48-43(46)41-38-42(40-45(3)39-41)44(47)49-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h14-17,38-40H,4-13,18-37H2,1-3H3/q+1/b16-14-,17-15-
InChIKeyBKIFRRAGTLJQRF-RYOQUFEFSA-N
MW683.10 g/mol
LogP12.90
Rot. Bonds34

About bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate

bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate (PubChem CID 101335307) has the molecular formula C44H76NO4+ and a molecular weight of 683.10 g/mol. Its IUPAC name is bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate.

Molecular Properties

Compound Namebis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate
PubChem CID101335307
Molecular FormulaC44H76NO4+
Molecular Weight683.10 g/mol
Exact Mass682.58
IUPAC Namebis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate
SMILESCCCCCC/C=C\CCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCC/C=C\CCCCCC)c[n+](C)c1
InChIInChI=1S/C44H76NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-48-43(46)41-38-42(40-45(3)39-41)44(47)49-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h14-17,38-40H,4-13,18-37H2,1-3H3/q+1/b16-14-,17-15-
InChIKeyBKIFRRAGTLJQRF-RYOQUFEFSA-N
XLogP12.90
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.10
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 13473433
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086
4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740438
[(E)-heptadec-10-enyl] 4-hydroxybenzoate
CID 101322343
[(E)-octadec-6-enyl] 4-hydroxybenzoate
CID 101322355
[(E)-dec-4-enyl] 4-hydroxybenzoate
CID 101322255
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate?
The IUPAC name of bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate (CID 101335307) is bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate.
What is the SMILES notation for bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate?
The canonical SMILES for bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate is CCCCCC/C=C\CCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCC/C=C\CCCCCC)c[n+](C)c1.
What is the InChIKey of bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate?
The InChIKey is BKIFRRAGTLJQRF-RYOQUFEFSA-N. The full InChI is InChI=1S/C44H76NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-48-43(46)41-38-42(40-45(3)39-41)44(47)49-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h14-17,38-40H,4-13,18-37H2,1-3H3/q+1/b16-14-,17-15-.
What are the key properties of bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate?
bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate has a molecular weight of 683.10 g/mol, XLogP of 12.90, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate is sourced from PubChem (CID 101335307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).