butyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazanium

C50H104N3+3 — CID 58761162

IUPACbutyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazanium
SMILESCCCCCCCCC=CCCCCCCCC[N+](C)(CCCC)CC[N+](C)(CCCCCCCCC=CCCCCCCCC)CCC[N+](C)(C)C
InChIInChI=1S/C50H104N3/c1-9-12-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46-52(7,45-14-11-3)49-50-53(8,48-43-44-51(4,5)6)47-42-40-38-36-34-32-30-28-26-24-22-20-18-16-13-10-2/h25-28H,9-24,29-50H2,1-8H3/q+3
InChIKeyDBFRHZQYQWWTMA-UHFFFAOYSA-N
MW747.40 g/mol
LogP14.85
Rot. Bonds42

About butyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazanium

butyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazanium (PubChem CID 58761162) has the molecular formula C50H104N3+3 and a molecular weight of 747.40 g/mol. Its IUPAC name is butyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazanium.

Molecular Properties

Compound Namebutyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazanium
PubChem CID58761162
Molecular FormulaC50H104N3+3
Molecular Weight747.40 g/mol
Exact Mass746.82
IUPAC Namebutyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazanium
SMILESCCCCCCCCC=CCCCCCCCC[N+](C)(CCCC)CC[N+](C)(CCCCCCCCC=CCCCCCCCC)CCC[N+](C)(C)C
InChIInChI=1S/C50H104N3/c1-9-12-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46-52(7,45-14-11-3)49-50-53(8,48-43-44-51(4,5)6)47-42-40-38-36-34-32-30-28-26-24-22-20-18-16-13-10-2/h25-28H,9-24,29-50H2,1-8H3/q+3
InChIKeyDBFRHZQYQWWTMA-UHFFFAOYSA-N
XLogP14.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.40
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazanium?
The IUPAC name of butyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazanium (CID 58761162) is butyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazanium.
What is the SMILES notation for butyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazanium?
The canonical SMILES for butyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazanium is CCCCCCCCC=CCCCCCCCC[N+](C)(CCCC)CC[N+](C)(CCCCCCCCC=CCCCCCCCC)CCC[N+](C)(C)C.
What is the InChIKey of butyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazanium?
The InChIKey is DBFRHZQYQWWTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H104N3/c1-9-12-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46-52(7,45-14-11-3)49-50-53(8,48-43-44-51(4,5)6)47-42-40-38-36-34-32-30-28-26-24-22-20-18-16-13-10-2/h25-28H,9-24,29-50H2,1-8H3/q+3.
What are the key properties of butyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazanium?
butyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazanium has a molecular weight of 747.40 g/mol, XLogP of 14.85, 42 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-octadec-9-enylazanium is sourced from PubChem (CID 58761162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).