2-(3-methylhexa-1,3,5-trienyl)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium

C30H26NOS+ — CID 72611957

IUPAC2-(3-methylhexa-1,3,5-trienyl)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium
SMILESC=CC=C(C)C=Cc1sc2c3ccccc3ccc2[n+]1CCOc1cccc2ccccc12
InChIInChI=1S/C30H26NOS/c1-3-9-22(2)16-19-29-31(27-18-17-24-11-5-7-14-26(24)30(27)33-29)20-21-32-28-15-8-12-23-10-4-6-13-25(23)28/h3-19H,1,20-21H2,2H3/q+1
InChIKeyLDIBZIQAGPTXAS-UHFFFAOYSA-N
MW448.61 g/mol
LogP7.72
Rot. Bonds7

About 2-(3-methylhexa-1,3,5-trienyl)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium

2-(3-methylhexa-1,3,5-trienyl)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium (PubChem CID 72611957) has the molecular formula C30H26NOS+ and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-(3-methylhexa-1,3,5-trienyl)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium.

Molecular Properties

Compound Name2-(3-methylhexa-1,3,5-trienyl)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium
PubChem CID72611957
Molecular FormulaC30H26NOS+
Molecular Weight448.61 g/mol
Exact Mass448.17
IUPAC Name2-(3-methylhexa-1,3,5-trienyl)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium
SMILESC=CC=C(C)C=Cc1sc2c3ccccc3ccc2[n+]1CCOc1cccc2ccccc12
InChIInChI=1S/C30H26NOS/c1-3-9-22(2)16-19-29-31(27-18-17-24-11-5-7-14-26(24)30(27)33-29)20-21-32-28-15-8-12-23-10-4-6-13-25(23)28/h3-19H,1,20-21H2,2H3/q+1
InChIKeyLDIBZIQAGPTXAS-UHFFFAOYSA-N
XLogP7.72
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(3-methylhexa-1,3,5-trienyl)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium with MolForge

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

Launch Full Analysis

Related Compounds

1-butoxynaphthalene
CID 13262700
2-(2-naphthalen-1-yloxyethyl)isoquinolin-2-ium
CID 48561391
2-naphthalen-1-yloxyethyl acetate
CID 23049663
6-naphthalen-1-yloxyhex-1-en-3-one
CID 134187093
2-(3-methyl-5-quinolin-4-ylpenta-2,4-dienylidene)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole
CID 59975606
3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride
CID 163329939
N-methyl-2-(2-naphthalen-1-yloxyethoxy)ethanamine
CID 82085820
1-[2-(3-methoxypropoxy)ethoxy]naphthalene
CID 103184395
1-butoxynaphthalene;pentane-1,5-diol
CID 67747662
3-methylbuta-1,2-diene;1-pentoxynaphthalene
CID 174706158
3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid
CID 158736098
2-(3-naphthalen-1-yloxypropoxy)ethanamine
CID 82353335

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylhexa-1,3,5-trienyl)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium?
The IUPAC name of 2-(3-methylhexa-1,3,5-trienyl)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium (CID 72611957) is 2-(3-methylhexa-1,3,5-trienyl)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium.
What is the SMILES notation for 2-(3-methylhexa-1,3,5-trienyl)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium?
The canonical SMILES for 2-(3-methylhexa-1,3,5-trienyl)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium is C=CC=C(C)C=Cc1sc2c3ccccc3ccc2[n+]1CCOc1cccc2ccccc12.
What is the InChIKey of 2-(3-methylhexa-1,3,5-trienyl)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium?
The InChIKey is LDIBZIQAGPTXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26NOS/c1-3-9-22(2)16-19-29-31(27-18-17-24-11-5-7-14-26(24)30(27)33-29)20-21-32-28-15-8-12-23-10-4-6-13-25(23)28/h3-19H,1,20-21H2,2H3/q+1.
What are the key properties of 2-(3-methylhexa-1,3,5-trienyl)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium?
2-(3-methylhexa-1,3,5-trienyl)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium has a molecular weight of 448.61 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylhexa-1,3,5-trienyl)-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazol-3-ium is sourced from PubChem (CID 72611957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).