(5-bromothiophen-2-yl)methyl-(2-hydroxyethyl)-propylazanium

C10H17BrNOS+ — CID 6938414

IUPAC(5-bromothiophen-2-yl)methyl-(2-hydroxyethyl)-propylazanium
SMILESCCC[NH+](CCO)Cc1ccc(Br)s1
InChIInChI=1S/C10H16BrNOS/c1-2-5-12(6-7-13)8-9-3-4-10(11)14-9/h3-4,13H,2,5-8H2,1H3/p+1
InChIKeyUCXIMXZLKKUVOQ-UHFFFAOYSA-O
MW279.22 g/mol
LogP1.30
Rot. Bonds6

About (5-bromothiophen-2-yl)methyl-(2-hydroxyethyl)-propylazanium

(5-bromothiophen-2-yl)methyl-(2-hydroxyethyl)-propylazanium (PubChem CID 6938414) has the molecular formula C10H17BrNOS+ and a molecular weight of 279.22 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl-(2-hydroxyethyl)-propylazanium.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl-(2-hydroxyethyl)-propylazanium
PubChem CID6938414
Molecular FormulaC10H17BrNOS+
Molecular Weight279.22 g/mol
Exact Mass278.02
IUPAC Name(5-bromothiophen-2-yl)methyl-(2-hydroxyethyl)-propylazanium
SMILESCCC[NH+](CCO)Cc1ccc(Br)s1
InChIInChI=1S/C10H16BrNOS/c1-2-5-12(6-7-13)8-9-3-4-10(11)14-9/h3-4,13H,2,5-8H2,1H3/p+1
InChIKeyUCXIMXZLKKUVOQ-UHFFFAOYSA-O
XLogP1.30
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl-(2-hydroxyethyl)-propylazanium?
The IUPAC name of (5-bromothiophen-2-yl)methyl-(2-hydroxyethyl)-propylazanium (CID 6938414) is (5-bromothiophen-2-yl)methyl-(2-hydroxyethyl)-propylazanium.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl-(2-hydroxyethyl)-propylazanium?
The canonical SMILES for (5-bromothiophen-2-yl)methyl-(2-hydroxyethyl)-propylazanium is CCC[NH+](CCO)Cc1ccc(Br)s1.
What is the InChIKey of (5-bromothiophen-2-yl)methyl-(2-hydroxyethyl)-propylazanium?
The InChIKey is UCXIMXZLKKUVOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H16BrNOS/c1-2-5-12(6-7-13)8-9-3-4-10(11)14-9/h3-4,13H,2,5-8H2,1H3/p+1.
What are the key properties of (5-bromothiophen-2-yl)methyl-(2-hydroxyethyl)-propylazanium?
(5-bromothiophen-2-yl)methyl-(2-hydroxyethyl)-propylazanium has a molecular weight of 279.22 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)methyl-(2-hydroxyethyl)-propylazanium is sourced from PubChem (CID 6938414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).