hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium

C40H86N2O+2 — CID 175685446

IUPAChexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCCO[N+](C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H86N2O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41(3,4)38-35-36-40-43-42(5,6)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-40H2,1-6H3/q+2
InChIKeyMKYSWDPJQOJHAJ-UHFFFAOYSA-N
MW611.14 g/mol
LogP12.81
Rot. Bonds36

About hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium

hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium (PubChem CID 175685446) has the molecular formula C40H86N2O+2 and a molecular weight of 611.14 g/mol. Its IUPAC name is hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium.

Molecular Properties

Compound Namehexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium
PubChem CID175685446
Molecular FormulaC40H86N2O+2
Molecular Weight611.14 g/mol
Exact Mass610.67
IUPAC Namehexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCCO[N+](C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H86N2O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41(3,4)38-35-36-40-43-42(5,6)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-40H2,1-6H3/q+2
InChIKeyMKYSWDPJQOJHAJ-UHFFFAOYSA-N
XLogP12.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.14
LogP ≤ 512.81
H-Bond Donors ≤ 50
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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Related Compounds

dodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium
CID 175685839
4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium
CID 175684839
4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide
CID 175685150
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
dodecyl-dimethyl-undecylazanium
CID 21491028
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-heptadecyl-dimethylazanium
CID 22158969

Frequently Asked Questions

What is the IUPAC name of hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium?
The IUPAC name of hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium (CID 175685446) is hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium.
What is the SMILES notation for hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium?
The canonical SMILES for hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)CCCCO[N+](C)(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium?
The InChIKey is MKYSWDPJQOJHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H86N2O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41(3,4)38-35-36-40-43-42(5,6)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-40H2,1-6H3/q+2.
What are the key properties of hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium?
hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium has a molecular weight of 611.14 g/mol, XLogP of 12.81, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium is sourced from PubChem (CID 175685446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).