2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium

C39H82NO+ — CID 22993215

IUPAC2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium
SMILESCCCCCCCCCCCCCCCC(CC)[N+](C)(CCO)C(CC)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H82NO/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-38(8-3)40(5,36-37-41)39(9-4)35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h38-39,41H,6-37H2,1-5H3/q+1
InChIKeyXDZRTNASBVXZTP-UHFFFAOYSA-N
MW581.09 g/mol
LogP12.95
Rot. Bonds34

About 2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium

2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium (PubChem CID 22993215) has the molecular formula C39H82NO+ and a molecular weight of 581.09 g/mol. Its IUPAC name is 2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium.

Molecular Properties

Compound Name2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium
PubChem CID22993215
Molecular FormulaC39H82NO+
Molecular Weight581.09 g/mol
Exact Mass580.64
IUPAC Name2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium
SMILESCCCCCCCCCCCCCCCC(CC)[N+](C)(CCO)C(CC)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H82NO/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-38(8-3)40(5,36-37-41)39(9-4)35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h38-39,41H,6-37H2,1-5H3/q+1
InChIKeyXDZRTNASBVXZTP-UHFFFAOYSA-N
XLogP12.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.09
LogP ≤ 512.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methyl-di(octadecan-3-yl)azanium?
The IUPAC name of 2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium (CID 22993215) is 2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium.
What is the SMILES notation for 2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium?
The canonical SMILES for 2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium is CCCCCCCCCCCCCCCC(CC)[N+](C)(CCO)C(CC)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium?
The InChIKey is XDZRTNASBVXZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H82NO/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-38(8-3)40(5,36-37-41)39(9-4)35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h38-39,41H,6-37H2,1-5H3/q+1.
What are the key properties of 2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium?
2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium has a molecular weight of 581.09 g/mol, XLogP of 12.95, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium is sourced from PubChem (CID 22993215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).