2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl-butyl-dimethylazanium

C49H102NO2+ — CID 58051582

IUPAC2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl-butyl-dimethylazanium
SMILESCCCC[N+](C)(C)CC(COCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C49H102NO2/c1-14-15-36-50(12,13)39-49(52-38-35-48(11)33-21-31-46(9)29-19-27-44(7)25-17-23-42(4)5)40-51-37-34-47(10)32-20-30-45(8)28-18-26-43(6)24-16-22-41(2)3/h41-49H,14-40H2,1-13H3/q+1
InChIKeyDPSBHBIZYXFYQX-UHFFFAOYSA-N
MW737.36 g/mol
LogP15.20
Rot. Bonds38

About 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl-butyl-dimethylazanium

2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl-butyl-dimethylazanium (PubChem CID 58051582) has the molecular formula C49H102NO2+ and a molecular weight of 737.36 g/mol. Its IUPAC name is 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl-butyl-dimethylazanium.

Molecular Properties

Compound Name2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl-butyl-dimethylazanium
PubChem CID58051582
Molecular FormulaC49H102NO2+
Molecular Weight737.36 g/mol
Exact Mass736.79
IUPAC Name2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl-butyl-dimethylazanium
SMILESCCCC[N+](C)(C)CC(COCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C49H102NO2/c1-14-15-36-50(12,13)39-49(52-38-35-48(11)33-21-31-46(9)29-19-27-44(7)25-17-23-42(4)5)40-51-37-34-47(10)32-20-30-45(8)28-18-26-43(6)24-16-22-41(2)3/h41-49H,14-40H2,1-13H3/q+1
InChIKeyDPSBHBIZYXFYQX-UHFFFAOYSA-N
XLogP15.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.36
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl-butyl-dimethylazanium?
The IUPAC name of 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl-butyl-dimethylazanium (CID 58051582) is 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl-butyl-dimethylazanium.
What is the SMILES notation for 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl-butyl-dimethylazanium?
The canonical SMILES for 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl-butyl-dimethylazanium is CCCC[N+](C)(C)CC(COCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl-butyl-dimethylazanium?
The InChIKey is DPSBHBIZYXFYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H102NO2/c1-14-15-36-50(12,13)39-49(52-38-35-48(11)33-21-31-46(9)29-19-27-44(7)25-17-23-42(4)5)40-51-37-34-47(10)32-20-30-45(8)28-18-26-43(6)24-16-22-41(2)3/h41-49H,14-40H2,1-13H3/q+1.
What are the key properties of 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl-butyl-dimethylazanium?
2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl-butyl-dimethylazanium has a molecular weight of 737.36 g/mol, XLogP of 15.20, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl-butyl-dimethylazanium is sourced from PubChem (CID 58051582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).