ethyl-hydroxy-methyl-(19-methylheptatriacontan-19-yl)azanium

C41H86NO+ — CID 88921550

IUPACethyl-hydroxy-methyl-(19-methylheptatriacontan-19-yl)azanium
SMILESCCCCCCCCCCCCCCCCCCC(C)(CCCCCCCCCCCCCCCCCC)[N+](C)(O)CC
InChIInChI=1S/C41H86NO/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(4,42(5,43)8-3)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h43H,6-40H2,1-5H3/q+1
InChIKeyBALSFBKYLSIGSS-UHFFFAOYSA-N
MW609.15 g/mol
LogP14.90
Rot. Bonds36

About ethyl-hydroxy-methyl-(19-methylheptatriacontan-19-yl)azanium

ethyl-hydroxy-methyl-(19-methylheptatriacontan-19-yl)azanium (PubChem CID 88921550) has the molecular formula C41H86NO+ and a molecular weight of 609.15 g/mol. Its IUPAC name is ethyl-hydroxy-methyl-(19-methylheptatriacontan-19-yl)azanium.

Molecular Properties

Compound Nameethyl-hydroxy-methyl-(19-methylheptatriacontan-19-yl)azanium
PubChem CID88921550
Molecular FormulaC41H86NO+
Molecular Weight609.15 g/mol
Exact Mass608.67
IUPAC Nameethyl-hydroxy-methyl-(19-methylheptatriacontan-19-yl)azanium
SMILESCCCCCCCCCCCCCCCCCCC(C)(CCCCCCCCCCCCCCCCCC)[N+](C)(O)CC
InChIInChI=1S/C41H86NO/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(4,42(5,43)8-3)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h43H,6-40H2,1-5H3/q+1
InChIKeyBALSFBKYLSIGSS-UHFFFAOYSA-N
XLogP14.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.15
LogP ≤ 514.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-hydroxy-methyl-(19-methylheptatriacontan-19-yl)azanium?
The IUPAC name of ethyl-hydroxy-methyl-(19-methylheptatriacontan-19-yl)azanium (CID 88921550) is ethyl-hydroxy-methyl-(19-methylheptatriacontan-19-yl)azanium.
What is the SMILES notation for ethyl-hydroxy-methyl-(19-methylheptatriacontan-19-yl)azanium?
The canonical SMILES for ethyl-hydroxy-methyl-(19-methylheptatriacontan-19-yl)azanium is CCCCCCCCCCCCCCCCCCC(C)(CCCCCCCCCCCCCCCCCC)[N+](C)(O)CC.
What is the InChIKey of ethyl-hydroxy-methyl-(19-methylheptatriacontan-19-yl)azanium?
The InChIKey is BALSFBKYLSIGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H86NO/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41(4,42(5,43)8-3)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h43H,6-40H2,1-5H3/q+1.
What are the key properties of ethyl-hydroxy-methyl-(19-methylheptatriacontan-19-yl)azanium?
ethyl-hydroxy-methyl-(19-methylheptatriacontan-19-yl)azanium has a molecular weight of 609.15 g/mol, XLogP of 14.90, 36 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-hydroxy-methyl-(19-methylheptatriacontan-19-yl)azanium is sourced from PubChem (CID 88921550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).