dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium

C37H79N2+ — CID 141224619

IUPACdimethyl-[3-(octadecylamino)propyl]-tetradecylazanium
SMILESCCCCCCCCCCCCCCCCCCNCCC[N+](C)(C)CCCCCCCCCCCCCC
InChIInChI=1S/C37H79N2/c1-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-34-38-35-33-37-39(3,4)36-32-30-28-26-24-18-16-14-12-10-8-6-2/h38H,5-37H2,1-4H3/q+1
InChIKeyHFGKSWLYDAPXCM-UHFFFAOYSA-N
MW552.05 g/mol
LogP12.01
Rot. Bonds34

About dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium

dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium (PubChem CID 141224619) has the molecular formula C37H79N2+ and a molecular weight of 552.05 g/mol. Its IUPAC name is dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium.

Molecular Properties

Compound Namedimethyl-[3-(octadecylamino)propyl]-tetradecylazanium
PubChem CID141224619
Molecular FormulaC37H79N2+
Molecular Weight552.05 g/mol
Exact Mass551.62
IUPAC Namedimethyl-[3-(octadecylamino)propyl]-tetradecylazanium
SMILESCCCCCCCCCCCCCCCCCCNCCC[N+](C)(C)CCCCCCCCCCCCCC
InChIInChI=1S/C37H79N2/c1-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-34-38-35-33-37-39(3,4)36-32-30-28-26-24-18-16-14-12-10-8-6-2/h38H,5-37H2,1-4H3/q+1
InChIKeyHFGKSWLYDAPXCM-UHFFFAOYSA-N
XLogP12.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.05
LogP ≤ 512.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(hexadecylamino)propyl-dimethyl-tetradecylazanium
CID 175110689
dodecyl-[3-[3-[dodecyl(dimethyl)azaniumyl]propylamino]propyl]-dimethylazanium
CID 102401794
decyl-[[4-[decyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium
CID 175685948
hexadecyl-[[4-[hexadecyl(dimethyl)azaniumyl]butylamino]methyl]-dimethylazanium
CID 175685485
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
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium?
The IUPAC name of dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium (CID 141224619) is dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium.
What is the SMILES notation for dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium?
The canonical SMILES for dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium is CCCCCCCCCCCCCCCCCCNCCC[N+](C)(C)CCCCCCCCCCCCCC.
What is the InChIKey of dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium?
The InChIKey is HFGKSWLYDAPXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H79N2/c1-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-34-38-35-33-37-39(3,4)36-32-30-28-26-24-18-16-14-12-10-8-6-2/h38H,5-37H2,1-4H3/q+1.
What are the key properties of dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium?
dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium has a molecular weight of 552.05 g/mol, XLogP of 12.01, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium is sourced from PubChem (CID 141224619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).