2,3-dihexadecoxypropyl-(6-hydroxyhexyl)-dimethylazanium

C43H90NO3+ — CID 54197941

IUPAC2,3-dihexadecoxypropyl-(6-hydroxyhexyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(C[N+](C)(C)CCCCCCO)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H90NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-35-39-46-42-43(41-44(3,4)37-33-29-30-34-38-45)47-40-36-32-28-26-24-22-20-18-16-14-12-10-8-6-2/h43,45H,5-42H2,1-4H3/q+1
InChIKeyPNEQLDLKGCLPFH-UHFFFAOYSA-N
MW669.20 g/mol
LogP12.98
Rot. Bonds41

About 2,3-dihexadecoxypropyl-(6-hydroxyhexyl)-dimethylazanium

2,3-dihexadecoxypropyl-(6-hydroxyhexyl)-dimethylazanium (PubChem CID 54197941) has the molecular formula C43H90NO3+ and a molecular weight of 669.20 g/mol. Its IUPAC name is 2,3-dihexadecoxypropyl-(6-hydroxyhexyl)-dimethylazanium.

Molecular Properties

Compound Name2,3-dihexadecoxypropyl-(6-hydroxyhexyl)-dimethylazanium
PubChem CID54197941
Molecular FormulaC43H90NO3+
Molecular Weight669.20 g/mol
Exact Mass668.69
IUPAC Name2,3-dihexadecoxypropyl-(6-hydroxyhexyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(C[N+](C)(C)CCCCCCO)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H90NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-35-39-46-42-43(41-44(3,4)37-33-29-30-34-38-45)47-40-36-32-28-26-24-22-20-18-16-14-12-10-8-6-2/h43,45H,5-42H2,1-4H3/q+1
InChIKeyPNEQLDLKGCLPFH-UHFFFAOYSA-N
XLogP12.98
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.20
LogP ≤ 512.98
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 2,3-dihexadecoxypropyl-(6-hydroxyhexyl)-dimethylazanium?
The IUPAC name of 2,3-dihexadecoxypropyl-(6-hydroxyhexyl)-dimethylazanium (CID 54197941) is 2,3-dihexadecoxypropyl-(6-hydroxyhexyl)-dimethylazanium.
What is the SMILES notation for 2,3-dihexadecoxypropyl-(6-hydroxyhexyl)-dimethylazanium?
The canonical SMILES for 2,3-dihexadecoxypropyl-(6-hydroxyhexyl)-dimethylazanium is CCCCCCCCCCCCCCCCOCC(C[N+](C)(C)CCCCCCO)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-dihexadecoxypropyl-(6-hydroxyhexyl)-dimethylazanium?
The InChIKey is PNEQLDLKGCLPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H90NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-35-39-46-42-43(41-44(3,4)37-33-29-30-34-38-45)47-40-36-32-28-26-24-22-20-18-16-14-12-10-8-6-2/h43,45H,5-42H2,1-4H3/q+1.
What are the key properties of 2,3-dihexadecoxypropyl-(6-hydroxyhexyl)-dimethylazanium?
2,3-dihexadecoxypropyl-(6-hydroxyhexyl)-dimethylazanium has a molecular weight of 669.20 g/mol, XLogP of 12.98, 41 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexadecoxypropyl-(6-hydroxyhexyl)-dimethylazanium is sourced from PubChem (CID 54197941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).