2-hydroxyethyl-bis[(Z)-2-hydroxyicos-11-enyl]-methylazanium

C43H86NO3+ — CID 88518107

IUPAC2-hydroxyethyl-bis[(Z)-2-hydroxyicos-11-enyl]-methylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)C[N+](C)(CCO)CC(O)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H86NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(46)40-44(3,38-39-45)41-43(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,42-43,45-47H,4-17,22-41H2,1-3H3/q+1/b20-18-,21-19-
InChIKeyZNWMWQNTPQUKNQ-AUYXYSRISA-N
MW665.16 g/mol
LogP12.00
Rot. Bonds38

About 2-hydroxyethyl-bis[(Z)-2-hydroxyicos-11-enyl]-methylazanium

2-hydroxyethyl-bis[(Z)-2-hydroxyicos-11-enyl]-methylazanium (PubChem CID 88518107) has the molecular formula C43H86NO3+ and a molecular weight of 665.16 g/mol. Its IUPAC name is 2-hydroxyethyl-bis[(Z)-2-hydroxyicos-11-enyl]-methylazanium.

Molecular Properties

Compound Name2-hydroxyethyl-bis[(Z)-2-hydroxyicos-11-enyl]-methylazanium
PubChem CID88518107
Molecular FormulaC43H86NO3+
Molecular Weight665.16 g/mol
Exact Mass664.66
IUPAC Name2-hydroxyethyl-bis[(Z)-2-hydroxyicos-11-enyl]-methylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)C[N+](C)(CCO)CC(O)CCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H86NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(46)40-44(3,38-39-45)41-43(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,42-43,45-47H,4-17,22-41H2,1-3H3/q+1/b20-18-,21-19-
InChIKeyZNWMWQNTPQUKNQ-AUYXYSRISA-N
XLogP12.00
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.16
LogP ≤ 512.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-hydroxyethyl-bis[(Z)-2-hydroxyicos-11-enyl]-methylazanium?
The IUPAC name of 2-hydroxyethyl-bis[(Z)-2-hydroxyicos-11-enyl]-methylazanium (CID 88518107) is 2-hydroxyethyl-bis[(Z)-2-hydroxyicos-11-enyl]-methylazanium.
What is the SMILES notation for 2-hydroxyethyl-bis[(Z)-2-hydroxyicos-11-enyl]-methylazanium?
The canonical SMILES for 2-hydroxyethyl-bis[(Z)-2-hydroxyicos-11-enyl]-methylazanium is CCCCCCCC/C=C\CCCCCCCCC(O)C[N+](C)(CCO)CC(O)CCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-hydroxyethyl-bis[(Z)-2-hydroxyicos-11-enyl]-methylazanium?
The InChIKey is ZNWMWQNTPQUKNQ-AUYXYSRISA-N. The full InChI is InChI=1S/C43H86NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(46)40-44(3,38-39-45)41-43(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,42-43,45-47H,4-17,22-41H2,1-3H3/q+1/b20-18-,21-19-.
What are the key properties of 2-hydroxyethyl-bis[(Z)-2-hydroxyicos-11-enyl]-methylazanium?
2-hydroxyethyl-bis[(Z)-2-hydroxyicos-11-enyl]-methylazanium has a molecular weight of 665.16 g/mol, XLogP of 12.00, 38 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-bis[(Z)-2-hydroxyicos-11-enyl]-methylazanium is sourced from PubChem (CID 88518107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).