(6-bromo-2-hydroxynaphthalen-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium

C17H17BrNOS+ — CID 9318619

IUPAC(6-bromo-2-hydroxynaphthalen-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium
SMILESC[NH+](Cc1ccsc1)Cc1c(O)ccc2cc(Br)ccc12
InChIInChI=1S/C17H16BrNOS/c1-19(9-12-6-7-21-11-12)10-16-15-4-3-14(18)8-13(15)2-5-17(16)20/h2-8,11,20H,9-10H2,1H3/p+1
InChIKeyIDRUPVWZRHKTRT-UHFFFAOYSA-O
MW363.30 g/mol
LogP3.58
Rot. Bonds4

About (6-bromo-2-hydroxynaphthalen-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium

(6-bromo-2-hydroxynaphthalen-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium (PubChem CID 9318619) has the molecular formula C17H17BrNOS+ and a molecular weight of 363.30 g/mol. Its IUPAC name is (6-bromo-2-hydroxynaphthalen-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium.

Molecular Properties

Compound Name(6-bromo-2-hydroxynaphthalen-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium
PubChem CID9318619
Molecular FormulaC17H17BrNOS+
Molecular Weight363.30 g/mol
Exact Mass362.02
IUPAC Name(6-bromo-2-hydroxynaphthalen-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium
SMILESC[NH+](Cc1ccsc1)Cc1c(O)ccc2cc(Br)ccc12
InChIInChI=1S/C17H16BrNOS/c1-19(9-12-6-7-21-11-12)10-16-15-4-3-14(18)8-13(15)2-5-17(16)20/h2-8,11,20H,9-10H2,1H3/p+1
InChIKeyIDRUPVWZRHKTRT-UHFFFAOYSA-O
XLogP3.58
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (6-bromo-2-hydroxynaphthalen-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-hydroxynaphthalen-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium?
The IUPAC name of (6-bromo-2-hydroxynaphthalen-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium (CID 9318619) is (6-bromo-2-hydroxynaphthalen-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium.
What is the SMILES notation for (6-bromo-2-hydroxynaphthalen-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium?
The canonical SMILES for (6-bromo-2-hydroxynaphthalen-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium is C[NH+](Cc1ccsc1)Cc1c(O)ccc2cc(Br)ccc12.
What is the InChIKey of (6-bromo-2-hydroxynaphthalen-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium?
The InChIKey is IDRUPVWZRHKTRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16BrNOS/c1-19(9-12-6-7-21-11-12)10-16-15-4-3-14(18)8-13(15)2-5-17(16)20/h2-8,11,20H,9-10H2,1H3/p+1.
What are the key properties of (6-bromo-2-hydroxynaphthalen-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium?
(6-bromo-2-hydroxynaphthalen-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium has a molecular weight of 363.30 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-hydroxynaphthalen-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium is sourced from PubChem (CID 9318619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).