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

C29H65N3+2 — CID 175685948

IUPACdecyl-[[4-[decyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium
SMILESCCCCCCCCCC[N+](C)(C)CCCCNC[N+](C)(C)CCCCCCCCCC
InChIInChI=1S/C29H65N3/c1-7-9-11-13-15-17-19-22-26-31(3,4)27-24-21-25-30-29-32(5,6)28-23-20-18-16-14-12-10-8-2/h30H,7-29H2,1-6H3/q+2
InChIKeyULVPKEMHLQMHTM-UHFFFAOYSA-N
MW455.86 g/mol
LogP7.75
Rot. Bonds25

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

decyl-[[4-[decyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium (PubChem CID 175685948) has the molecular formula C29H65N3+2 and a molecular weight of 455.86 g/mol. Its IUPAC name is decyl-[[4-[decyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium.

Molecular Properties

Compound Namedecyl-[[4-[decyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium
PubChem CID175685948
Molecular FormulaC29H65N3+2
Molecular Weight455.86 g/mol
Exact Mass455.52
IUPAC Namedecyl-[[4-[decyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium
SMILESCCCCCCCCCC[N+](C)(C)CCCCNC[N+](C)(C)CCCCCCCCCC
InChIInChI=1S/C29H65N3/c1-7-9-11-13-15-17-19-22-26-31(3,4)27-24-21-25-30-29-32(5,6)28-23-20-18-16-14-12-10-8-2/h30H,7-29H2,1-6H3/q+2
InChIKeyULVPKEMHLQMHTM-UHFFFAOYSA-N
XLogP7.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.86
LogP ≤ 57.75
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

hexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium
CID 175685485
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
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
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

Frequently Asked Questions

What is the IUPAC name of decyl-[[4-[decyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium?
The IUPAC name of decyl-[[4-[decyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium (CID 175685948) is decyl-[[4-[decyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium.
What is the SMILES notation for decyl-[[4-[decyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium?
The canonical SMILES for decyl-[[4-[decyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium is CCCCCCCCCC[N+](C)(C)CCCCNC[N+](C)(C)CCCCCCCCCC.
What is the InChIKey of decyl-[[4-[decyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium?
The InChIKey is ULVPKEMHLQMHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H65N3/c1-7-9-11-13-15-17-19-22-26-31(3,4)27-24-21-25-30-29-32(5,6)28-23-20-18-16-14-12-10-8-2/h30H,7-29H2,1-6H3/q+2.
What are the key properties of decyl-[[4-[decyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium?
decyl-[[4-[decyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium has a molecular weight of 455.86 g/mol, XLogP of 7.75, 25 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-[[4-[decyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium is sourced from PubChem (CID 175685948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).