[(Z)-heptacos-9-en-11-yl]-(2-hydroxyethyl)-methyl-octadecylazanium

C48H98NO+ — CID 59898327

IUPAC[(Z)-heptacos-9-en-11-yl]-(2-hydroxyethyl)-methyl-octadecylazanium
SMILESCCCCCCCC/C=C\C(CCCCCCCCCCCCCCCC)[N+](C)(CCO)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H98NO/c1-5-8-11-14-17-20-22-24-26-27-29-31-33-36-39-42-45-49(4,46-47-50)48(43-40-37-34-19-16-13-10-7-3)44-41-38-35-32-30-28-25-23-21-18-15-12-9-6-2/h40,43,48,50H,5-39,41-42,44-47H2,1-4H3/q+1/b43-40-
InChIKeyCMVQYFHLCTZCNC-SATDTQGDSA-N
MW705.32 g/mol
LogP16.23
Rot. Bonds43

About [(Z)-heptacos-9-en-11-yl]-(2-hydroxyethyl)-methyl-octadecylazanium

[(Z)-heptacos-9-en-11-yl]-(2-hydroxyethyl)-methyl-octadecylazanium (PubChem CID 59898327) has the molecular formula C48H98NO+ and a molecular weight of 705.32 g/mol. Its IUPAC name is [(Z)-heptacos-9-en-11-yl]-(2-hydroxyethyl)-methyl-octadecylazanium.

Molecular Properties

Compound Name[(Z)-heptacos-9-en-11-yl]-(2-hydroxyethyl)-methyl-octadecylazanium
PubChem CID59898327
Molecular FormulaC48H98NO+
Molecular Weight705.32 g/mol
Exact Mass704.76
IUPAC Name[(Z)-heptacos-9-en-11-yl]-(2-hydroxyethyl)-methyl-octadecylazanium
SMILESCCCCCCCC/C=C\C(CCCCCCCCCCCCCCCC)[N+](C)(CCO)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H98NO/c1-5-8-11-14-17-20-22-24-26-27-29-31-33-36-39-42-45-49(4,46-47-50)48(43-40-37-34-19-16-13-10-7-3)44-41-38-35-32-30-28-25-23-21-18-15-12-9-6-2/h40,43,48,50H,5-39,41-42,44-47H2,1-4H3/q+1/b43-40-
InChIKeyCMVQYFHLCTZCNC-SATDTQGDSA-N
XLogP16.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds43
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.32
LogP ≤ 516.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of [(Z)-heptacos-9-en-11-yl]-(2-hydroxyethyl)-methyl-octadecylazanium?
The IUPAC name of [(Z)-heptacos-9-en-11-yl]-(2-hydroxyethyl)-methyl-octadecylazanium (CID 59898327) is [(Z)-heptacos-9-en-11-yl]-(2-hydroxyethyl)-methyl-octadecylazanium.
What is the SMILES notation for [(Z)-heptacos-9-en-11-yl]-(2-hydroxyethyl)-methyl-octadecylazanium?
The canonical SMILES for [(Z)-heptacos-9-en-11-yl]-(2-hydroxyethyl)-methyl-octadecylazanium is CCCCCCCC/C=C\C(CCCCCCCCCCCCCCCC)[N+](C)(CCO)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(Z)-heptacos-9-en-11-yl]-(2-hydroxyethyl)-methyl-octadecylazanium?
The InChIKey is CMVQYFHLCTZCNC-SATDTQGDSA-N. The full InChI is InChI=1S/C48H98NO/c1-5-8-11-14-17-20-22-24-26-27-29-31-33-36-39-42-45-49(4,46-47-50)48(43-40-37-34-19-16-13-10-7-3)44-41-38-35-32-30-28-25-23-21-18-15-12-9-6-2/h40,43,48,50H,5-39,41-42,44-47H2,1-4H3/q+1/b43-40-.
What are the key properties of [(Z)-heptacos-9-en-11-yl]-(2-hydroxyethyl)-methyl-octadecylazanium?
[(Z)-heptacos-9-en-11-yl]-(2-hydroxyethyl)-methyl-octadecylazanium has a molecular weight of 705.32 g/mol, XLogP of 16.23, 43 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-heptacos-9-en-11-yl]-(2-hydroxyethyl)-methyl-octadecylazanium is sourced from PubChem (CID 59898327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).