N-[2-(2-methoxyethoxy)ethyl]-N-methyl-3-octadecylhenicosan-1-amine

C45H93NO2 — CID 118244306

IUPACN-[2-(2-methoxyethoxy)ethyl]-N-methyl-3-octadecylhenicosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCN(C)CCOCCOC
InChIInChI=1S/C45H93NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(39-40-46(3)41-42-48-44-43-47-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h45H,5-44H2,1-4H3
InChIKeyCMVCKSKDCNXPIZ-UHFFFAOYSA-N
MW680.24 g/mol
LogP14.89
Rot. Bonds43

About N-[2-(2-methoxyethoxy)ethyl]-N-methyl-3-octadecylhenicosan-1-amine

N-[2-(2-methoxyethoxy)ethyl]-N-methyl-3-octadecylhenicosan-1-amine (PubChem CID 118244306) has the molecular formula C45H93NO2 and a molecular weight of 680.24 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)ethyl]-N-methyl-3-octadecylhenicosan-1-amine.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)ethyl]-N-methyl-3-octadecylhenicosan-1-amine
PubChem CID118244306
Molecular FormulaC45H93NO2
Molecular Weight680.24 g/mol
Exact Mass679.72
IUPAC NameN-[2-(2-methoxyethoxy)ethyl]-N-methyl-3-octadecylhenicosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCN(C)CCOCCOC
InChIInChI=1S/C45H93NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(39-40-46(3)41-42-48-44-43-47-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h45H,5-44H2,1-4H3
InChIKeyCMVCKSKDCNXPIZ-UHFFFAOYSA-N
XLogP14.89
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.24
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)ethyl]-N-methyl-3-octadecylhenicosan-1-amine?
The IUPAC name of N-[2-(2-methoxyethoxy)ethyl]-N-methyl-3-octadecylhenicosan-1-amine (CID 118244306) is N-[2-(2-methoxyethoxy)ethyl]-N-methyl-3-octadecylhenicosan-1-amine.
What is the SMILES notation for N-[2-(2-methoxyethoxy)ethyl]-N-methyl-3-octadecylhenicosan-1-amine?
The canonical SMILES for N-[2-(2-methoxyethoxy)ethyl]-N-methyl-3-octadecylhenicosan-1-amine is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCN(C)CCOCCOC.
What is the InChIKey of N-[2-(2-methoxyethoxy)ethyl]-N-methyl-3-octadecylhenicosan-1-amine?
The InChIKey is CMVCKSKDCNXPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H93NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(39-40-46(3)41-42-48-44-43-47-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h45H,5-44H2,1-4H3.
What are the key properties of N-[2-(2-methoxyethoxy)ethyl]-N-methyl-3-octadecylhenicosan-1-amine?
N-[2-(2-methoxyethoxy)ethyl]-N-methyl-3-octadecylhenicosan-1-amine has a molecular weight of 680.24 g/mol, XLogP of 14.89, 43 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)ethyl]-N-methyl-3-octadecylhenicosan-1-amine is sourced from PubChem (CID 118244306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).