3-aminopropyl-[2,3-bis(tetradec-9-enoxy)propyl]-dimethylazanium

C36H73N2O2+ — CID 54012498

IUPAC3-aminopropyl-[2,3-bis(tetradec-9-enoxy)propyl]-dimethylazanium
SMILESCCCCC=CCCCCCCCCOCC(C[N+](C)(C)CCCN)OCCCCCCCCC=CCCCC
InChIInChI=1S/C36H73N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-39-35-36(34-38(3,4)31-29-30-37)40-33-28-26-24-22-20-18-16-14-12-10-8-6-2/h11-14,36H,5-10,15-35,37H2,1-4H3/q+1
InChIKeyKTIFNLJGNFZQGP-UHFFFAOYSA-N
MW565.99 g/mol
LogP9.77
Rot. Bonds32

About 3-aminopropyl-[2,3-bis(tetradec-9-enoxy)propyl]-dimethylazanium

3-aminopropyl-[2,3-bis(tetradec-9-enoxy)propyl]-dimethylazanium (PubChem CID 54012498) has the molecular formula C36H73N2O2+ and a molecular weight of 565.99 g/mol. Its IUPAC name is 3-aminopropyl-[2,3-bis(tetradec-9-enoxy)propyl]-dimethylazanium.

Molecular Properties

Compound Name3-aminopropyl-[2,3-bis(tetradec-9-enoxy)propyl]-dimethylazanium
PubChem CID54012498
Molecular FormulaC36H73N2O2+
Molecular Weight565.99 g/mol
Exact Mass565.57
IUPAC Name3-aminopropyl-[2,3-bis(tetradec-9-enoxy)propyl]-dimethylazanium
SMILESCCCCC=CCCCCCCCCOCC(C[N+](C)(C)CCCN)OCCCCCCCCC=CCCCC
InChIInChI=1S/C36H73N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-39-35-36(34-38(3,4)31-29-30-37)40-33-28-26-24-22-20-18-16-14-12-10-8-6-2/h11-14,36H,5-10,15-35,37H2,1-4H3/q+1
InChIKeyKTIFNLJGNFZQGP-UHFFFAOYSA-N
XLogP9.77
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.99
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-aminopropyl-[2,3-bis(tetradec-9-enoxy)propyl]-dimethylazanium?
The IUPAC name of 3-aminopropyl-[2,3-bis(tetradec-9-enoxy)propyl]-dimethylazanium (CID 54012498) is 3-aminopropyl-[2,3-bis(tetradec-9-enoxy)propyl]-dimethylazanium.
What is the SMILES notation for 3-aminopropyl-[2,3-bis(tetradec-9-enoxy)propyl]-dimethylazanium?
The canonical SMILES for 3-aminopropyl-[2,3-bis(tetradec-9-enoxy)propyl]-dimethylazanium is CCCCC=CCCCCCCCCOCC(C[N+](C)(C)CCCN)OCCCCCCCCC=CCCCC.
What is the InChIKey of 3-aminopropyl-[2,3-bis(tetradec-9-enoxy)propyl]-dimethylazanium?
The InChIKey is KTIFNLJGNFZQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-39-35-36(34-38(3,4)31-29-30-37)40-33-28-26-24-22-20-18-16-14-12-10-8-6-2/h11-14,36H,5-10,15-35,37H2,1-4H3/q+1.
What are the key properties of 3-aminopropyl-[2,3-bis(tetradec-9-enoxy)propyl]-dimethylazanium?
3-aminopropyl-[2,3-bis(tetradec-9-enoxy)propyl]-dimethylazanium has a molecular weight of 565.99 g/mol, XLogP of 9.77, 32 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(tetradec-9-enoxy)propyl]-dimethylazanium is sourced from PubChem (CID 54012498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).