3-aminopropyl-bis[2-(2-bromopropanoyloxy)ethyl]azanium

C13H25Br2N2O4+ — CID 162508858

IUPAC3-aminopropyl-bis[2-(2-bromopropanoyloxy)ethyl]azanium
SMILESCC(Br)C(=O)OCC[NH+](CCCN)CCOC(=O)C(C)Br
InChIInChI=1S/C13H24Br2N2O4/c1-10(14)12(18)20-8-6-17(5-3-4-16)7-9-21-13(19)11(2)15/h10-11H,3-9,16H2,1-2H3/p+1
InChIKeyHFTNDCDCLMJHOG-UHFFFAOYSA-O
MW433.16 g/mol
LogP-0.13
Rot. Bonds11

About 3-aminopropyl-bis[2-(2-bromopropanoyloxy)ethyl]azanium

3-aminopropyl-bis[2-(2-bromopropanoyloxy)ethyl]azanium (PubChem CID 162508858) has the molecular formula C13H25Br2N2O4+ and a molecular weight of 433.16 g/mol. Its IUPAC name is 3-aminopropyl-bis[2-(2-bromopropanoyloxy)ethyl]azanium.

Molecular Properties

Compound Name3-aminopropyl-bis[2-(2-bromopropanoyloxy)ethyl]azanium
PubChem CID162508858
Molecular FormulaC13H25Br2N2O4+
Molecular Weight433.16 g/mol
Exact Mass431.02
IUPAC Name3-aminopropyl-bis[2-(2-bromopropanoyloxy)ethyl]azanium
SMILESCC(Br)C(=O)OCC[NH+](CCCN)CCOC(=O)C(C)Br
InChIInChI=1S/C13H24Br2N2O4/c1-10(14)12(18)20-8-6-17(5-3-4-16)7-9-21-13(19)11(2)15/h10-11H,3-9,16H2,1-2H3/p+1
InChIKeyHFTNDCDCLMJHOG-UHFFFAOYSA-O
XLogP-0.13
TPSA83.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.16
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-bis[2-(2-bromopropanoyloxy)ethyl]azanium?
The IUPAC name of 3-aminopropyl-bis[2-(2-bromopropanoyloxy)ethyl]azanium (CID 162508858) is 3-aminopropyl-bis[2-(2-bromopropanoyloxy)ethyl]azanium.
What is the SMILES notation for 3-aminopropyl-bis[2-(2-bromopropanoyloxy)ethyl]azanium?
The canonical SMILES for 3-aminopropyl-bis[2-(2-bromopropanoyloxy)ethyl]azanium is CC(Br)C(=O)OCC[NH+](CCCN)CCOC(=O)C(C)Br.
What is the InChIKey of 3-aminopropyl-bis[2-(2-bromopropanoyloxy)ethyl]azanium?
The InChIKey is HFTNDCDCLMJHOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24Br2N2O4/c1-10(14)12(18)20-8-6-17(5-3-4-16)7-9-21-13(19)11(2)15/h10-11H,3-9,16H2,1-2H3/p+1.
What are the key properties of 3-aminopropyl-bis[2-(2-bromopropanoyloxy)ethyl]azanium?
3-aminopropyl-bis[2-(2-bromopropanoyloxy)ethyl]azanium has a molecular weight of 433.16 g/mol, XLogP of -0.13, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-bis[2-(2-bromopropanoyloxy)ethyl]azanium is sourced from PubChem (CID 162508858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).