3-aminopropyl-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl]-dimethylazanium

C48H101N2O2+ — CID 25123099

IUPAC3-aminopropyl-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl]-dimethylazanium
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(C[N+](C)(C)CCCN)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C48H101N2O2/c1-40(2)20-13-22-42(5)24-15-26-44(7)28-17-30-46(9)32-36-51-39-48(38-50(11,12)35-19-34-49)52-37-33-47(10)31-18-29-45(8)27-16-25-43(6)23-14-21-41(3)4/h40-48H,13-39,49H2,1-12H3/q+1
InChIKeyRONLCLZDUGNCSK-UHFFFAOYSA-N
MW738.35 g/mol
LogP13.74
Rot. Bonds38

About 3-aminopropyl-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl]-dimethylazanium

3-aminopropyl-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl]-dimethylazanium (PubChem CID 25123099) has the molecular formula C48H101N2O2+ and a molecular weight of 738.35 g/mol. Its IUPAC name is 3-aminopropyl-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl]-dimethylazanium.

Molecular Properties

Compound Name3-aminopropyl-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl]-dimethylazanium
PubChem CID25123099
Molecular FormulaC48H101N2O2+
Molecular Weight738.35 g/mol
Exact Mass737.79
IUPAC Name3-aminopropyl-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl]-dimethylazanium
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(C[N+](C)(C)CCCN)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C48H101N2O2/c1-40(2)20-13-22-42(5)24-15-26-44(7)28-17-30-46(9)32-36-51-39-48(38-50(11,12)35-19-34-49)52-37-33-47(10)31-18-29-45(8)27-16-25-43(6)23-14-21-41(3)4/h40-48H,13-39,49H2,1-12H3/q+1
InChIKeyRONLCLZDUGNCSK-UHFFFAOYSA-N
XLogP13.74
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.35
LogP ≤ 513.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-aminopropyl-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl]-dimethylazanium?
The IUPAC name of 3-aminopropyl-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl]-dimethylazanium (CID 25123099) is 3-aminopropyl-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl]-dimethylazanium.
What is the SMILES notation for 3-aminopropyl-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl]-dimethylazanium?
The canonical SMILES for 3-aminopropyl-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl]-dimethylazanium is CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(C[N+](C)(C)CCCN)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 3-aminopropyl-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl]-dimethylazanium?
The InChIKey is RONLCLZDUGNCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H101N2O2/c1-40(2)20-13-22-42(5)24-15-26-44(7)28-17-30-46(9)32-36-51-39-48(38-50(11,12)35-19-34-49)52-37-33-47(10)31-18-29-45(8)27-16-25-43(6)23-14-21-41(3)4/h40-48H,13-39,49H2,1-12H3/q+1.
What are the key properties of 3-aminopropyl-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl]-dimethylazanium?
3-aminopropyl-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl]-dimethylazanium has a molecular weight of 738.35 g/mol, XLogP of 13.74, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl]-dimethylazanium is sourced from PubChem (CID 25123099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).