heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium

C31H68N2+2 — CID 175704870

IUPACheptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCC[N+](C)(C)CCCCCCC
InChIInChI=1S/C31H68N2/c1-7-9-11-13-14-15-16-17-18-19-20-21-23-25-29-33(5,6)31-27-26-30-32(3,4)28-24-22-12-10-8-2/h7-31H2,1-6H3/q+2
InChIKeyHUTKYYYHLWLFDQ-UHFFFAOYSA-N
MW468.90 g/mol
LogP9.37
Rot. Bonds26

About heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium

heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium (PubChem CID 175704870) has the molecular formula C31H68N2+2 and a molecular weight of 468.90 g/mol. Its IUPAC name is heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium.

Molecular Properties

Compound Nameheptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
PubChem CID175704870
Molecular FormulaC31H68N2+2
Molecular Weight468.90 g/mol
Exact Mass468.54
IUPAC Nameheptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCC[N+](C)(C)CCCCCCC
InChIInChI=1S/C31H68N2/c1-7-9-11-13-14-15-16-17-18-19-20-21-23-25-29-33(5,6)31-27-26-30-32(3,4)28-24-22-12-10-8-2/h7-31H2,1-6H3/q+2
InChIKeyHUTKYYYHLWLFDQ-UHFFFAOYSA-N
XLogP9.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.90
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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
decyl-heptadecyl-dimethylazanium
CID 22158969
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282
dimethyl-pentyl-tridecylazanium
CID 160884159
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413

Frequently Asked Questions

What is the IUPAC name of heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium?
The IUPAC name of heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium (CID 175704870) is heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium.
What is the SMILES notation for heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium?
The canonical SMILES for heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)CCCC[N+](C)(C)CCCCCCC.
What is the InChIKey of heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium?
The InChIKey is HUTKYYYHLWLFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H68N2/c1-7-9-11-13-14-15-16-17-18-19-20-21-23-25-29-33(5,6)31-27-26-30-32(3,4)28-24-22-12-10-8-2/h7-31H2,1-6H3/q+2.
What are the key properties of heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium?
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium has a molecular weight of 468.90 g/mol, XLogP of 9.37, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium is sourced from PubChem (CID 175704870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).