hexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium

C41H89N3+2 — CID 175685485

IUPAChexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCCNC[N+](C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C41H89N3/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-43(3,4)39-36-33-37-42-41-44(5,6)40-35-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h42H,7-41H2,1-6H3/q+2
InChIKeyZLSWFUVDJQCTCX-UHFFFAOYSA-N
MW624.18 g/mol
LogP12.43
Rot. Bonds37

About hexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium

hexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium (PubChem CID 175685485) has the molecular formula C41H89N3+2 and a molecular weight of 624.18 g/mol. Its IUPAC name is hexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium.

Molecular Properties

Compound Namehexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium
PubChem CID175685485
Molecular FormulaC41H89N3+2
Molecular Weight624.18 g/mol
Exact Mass623.70
IUPAC Namehexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCCNC[N+](C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C41H89N3/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-43(3,4)39-36-33-37-42-41-44(5,6)40-35-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h42H,7-41H2,1-6H3/q+2
InChIKeyZLSWFUVDJQCTCX-UHFFFAOYSA-N
XLogP12.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.18
LogP ≤ 512.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

decyl-[[4-[decyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium
CID 175685948
dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium
CID 141224619
3-(hexadecylamino)propyl-dimethyl-tetradecylazanium
CID 175110689
dodecyl-[3-[3-[dodecyl(dimethyl)azaniumyl]propylamino]propyl]-dimethylazanium
CID 102401794
dodecyl-dimethyl-undecylazanium
CID 21491028
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
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

Frequently Asked Questions

What is the IUPAC name of hexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium?
The IUPAC name of hexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium (CID 175685485) is hexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium.
What is the SMILES notation for hexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium?
The canonical SMILES for hexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)CCCCNC[N+](C)(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium?
The InChIKey is ZLSWFUVDJQCTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H89N3/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-43(3,4)39-36-33-37-42-41-44(5,6)40-35-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h42H,7-41H2,1-6H3/q+2.
What are the key properties of hexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium?
hexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium has a molecular weight of 624.18 g/mol, XLogP of 12.43, 37 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium is sourced from PubChem (CID 175685485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).