3,3-bis[[(Z)-octadec-9-enoyl]oxy]pentan-2-yl-hydroxy-dimethylazanium

C43H82NO5+ — CID 87112354

IUPAC3,3-bis[[(Z)-octadec-9-enoyl]oxy]pentan-2-yl-hydroxy-dimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CC)(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(C)[N+](C)(C)O
InChIInChI=1S/C43H82NO5/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(45)48-43(9-3,40(4)44(5,6)47)49-42(46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h22-25,40,47H,7-21,26-39H2,1-6H3/q+1/b24-22-,25-23-
InChIKeyRBHIQDCSSFPBIZ-HKOLQMFGSA-N
MW693.13 g/mol
LogP13.11
Rot. Bonds35

About 3,3-bis[[(Z)-octadec-9-enoyl]oxy]pentan-2-yl-hydroxy-dimethylazanium

3,3-bis[[(Z)-octadec-9-enoyl]oxy]pentan-2-yl-hydroxy-dimethylazanium (PubChem CID 87112354) has the molecular formula C43H82NO5+ and a molecular weight of 693.13 g/mol. Its IUPAC name is 3,3-bis[[(Z)-octadec-9-enoyl]oxy]pentan-2-yl-hydroxy-dimethylazanium.

Molecular Properties

Compound Name3,3-bis[[(Z)-octadec-9-enoyl]oxy]pentan-2-yl-hydroxy-dimethylazanium
PubChem CID87112354
Molecular FormulaC43H82NO5+
Molecular Weight693.13 g/mol
Exact Mass692.62
IUPAC Name3,3-bis[[(Z)-octadec-9-enoyl]oxy]pentan-2-yl-hydroxy-dimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CC)(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(C)[N+](C)(C)O
InChIInChI=1S/C43H82NO5/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(45)48-43(9-3,40(4)44(5,6)47)49-42(46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h22-25,40,47H,7-21,26-39H2,1-6H3/q+1/b24-22-,25-23-
InChIKeyRBHIQDCSSFPBIZ-HKOLQMFGSA-N
XLogP13.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.13
LogP ≤ 513.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate
CID 87881240
1,1-di(octadec-9-enoyloxy)propyl-trimethylazanium
CID 54528625
tert-butyl (Z)-triacont-21-enoate
CID 132563275
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
(1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate
CID 141220667
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[[(Z)-octadec-9-enoyl]oxy]pentan-2-yl-hydroxy-dimethylazanium?
The IUPAC name of 3,3-bis[[(Z)-octadec-9-enoyl]oxy]pentan-2-yl-hydroxy-dimethylazanium (CID 87112354) is 3,3-bis[[(Z)-octadec-9-enoyl]oxy]pentan-2-yl-hydroxy-dimethylazanium.
What is the SMILES notation for 3,3-bis[[(Z)-octadec-9-enoyl]oxy]pentan-2-yl-hydroxy-dimethylazanium?
The canonical SMILES for 3,3-bis[[(Z)-octadec-9-enoyl]oxy]pentan-2-yl-hydroxy-dimethylazanium is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CC)(OC(=O)CCCCCCC/C=C\CCCCCCCC)C(C)[N+](C)(C)O.
What is the InChIKey of 3,3-bis[[(Z)-octadec-9-enoyl]oxy]pentan-2-yl-hydroxy-dimethylazanium?
The InChIKey is RBHIQDCSSFPBIZ-HKOLQMFGSA-N. The full InChI is InChI=1S/C43H82NO5/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(45)48-43(9-3,40(4)44(5,6)47)49-42(46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h22-25,40,47H,7-21,26-39H2,1-6H3/q+1/b24-22-,25-23-.
What are the key properties of 3,3-bis[[(Z)-octadec-9-enoyl]oxy]pentan-2-yl-hydroxy-dimethylazanium?
3,3-bis[[(Z)-octadec-9-enoyl]oxy]pentan-2-yl-hydroxy-dimethylazanium has a molecular weight of 693.13 g/mol, XLogP of 13.11, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[[(Z)-octadec-9-enoyl]oxy]pentan-2-yl-hydroxy-dimethylazanium is sourced from PubChem (CID 87112354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).