hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium

C48H102N2+2 — CID 122218461

IUPAChexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium
SMILESCCCCCCCCCCCCCCCC[N+](CCC)(CCC)CCCC[N+](CCC)(CCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C48H102N2/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-45-49(41-9-3,42-10-4)47-39-40-48-50(43-11-5,44-12-6)46-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h7-48H2,1-6H3/q+2
InChIKeyRTUBZEOABYWNIO-UHFFFAOYSA-N
MW707.36 g/mol
LogP16.00
Rot. Bonds43

About hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium

hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium (PubChem CID 122218461) has the molecular formula C48H102N2+2 and a molecular weight of 707.36 g/mol. Its IUPAC name is hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium.

Molecular Properties

Compound Namehexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium
PubChem CID122218461
Molecular FormulaC48H102N2+2
Molecular Weight707.36 g/mol
Exact Mass706.80
IUPAC Namehexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium
SMILESCCCCCCCCCCCCCCCC[N+](CCC)(CCC)CCCC[N+](CCC)(CCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C48H102N2/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-45-49(41-9-3,42-10-4)47-39-40-48-50(43-11-5,44-12-6)46-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h7-48H2,1-6H3/q+2
InChIKeyRTUBZEOABYWNIO-UHFFFAOYSA-N
XLogP16.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds43
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.36
LogP ≤ 516.00
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

propyl-tri(tetradecyl)azanium
CID 22408967
dihexyl(dipropyl)azanium
CID 23088856
propyl-tri(undecyl)azanium
CID 54352857
didecyl(dipropyl)azanium chloride
CID 16747386
tripropyl(tetracosyl)azanium bromide
CID 153322910
dodecyl(tripropyl)azanium hydroxide
CID 19814016
dibutyl-hexadecyl-propylazanium
CID 87194483
pentyl-tri(tridecyl)azanium
CID 87897500
octyl-tri(pentadecyl)azanium
CID 87809127
dodecyl(triheptyl)azanium
CID 12049151
tri(heptadecyl)-octylazanium
CID 87809516
hexyl(trioctadecyl)azanium
CID 87809933

Frequently Asked Questions

What is the IUPAC name of hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium?
The IUPAC name of hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium (CID 122218461) is hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium.
What is the SMILES notation for hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium?
The canonical SMILES for hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium is CCCCCCCCCCCCCCCC[N+](CCC)(CCC)CCCC[N+](CCC)(CCC)CCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium?
The InChIKey is RTUBZEOABYWNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H102N2/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-45-49(41-9-3,42-10-4)47-39-40-48-50(43-11-5,44-12-6)46-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h7-48H2,1-6H3/q+2.
What are the key properties of hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium?
hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium has a molecular weight of 707.36 g/mol, XLogP of 16.00, 43 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium is sourced from PubChem (CID 122218461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).