3-(naphthalen-1-yloxymethyl)-2-[2-[3-[2-[3-(naphthalen-1-yloxymethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole

C46H37N2O2S2+ — CID 54115811

IUPAC3-(naphthalen-1-yloxymethyl)-2-[2-[3-[2-[3-(naphthalen-1-yloxymethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole
SMILESC(=Cc1sc2ccccc2[n+]1COc1cccc2ccccc12)C1=CC(=CC=C2Sc3ccccc3N2COc2cccc3ccccc23)CCC1
InChIInChI=1S/C46H37N2O2S2/c1-3-18-37-35(14-1)16-10-22-41(37)49-31-47-39-20-5-7-24-43(39)51-45(47)28-26-33-12-9-13-34(30-33)27-29-46-48(40-21-6-8-25-44(40)52-46)32-50-42-23-11-17-36-15-2-4-19-38(36)42/h1-8,10-11,14-30H,9,12-13,31-32H2/q+1
InChIKeyPROYTFPJWHPLDH-UHFFFAOYSA-N
MW713.95 g/mol
LogP12.07
Rot. Bonds9

About 3-(naphthalen-1-yloxymethyl)-2-[2-[3-[2-[3-(naphthalen-1-yloxymethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole

3-(naphthalen-1-yloxymethyl)-2-[2-[3-[2-[3-(naphthalen-1-yloxymethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole (PubChem CID 54115811) has the molecular formula C46H37N2O2S2+ and a molecular weight of 713.95 g/mol. Its IUPAC name is 3-(naphthalen-1-yloxymethyl)-2-[2-[3-[2-[3-(naphthalen-1-yloxymethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name3-(naphthalen-1-yloxymethyl)-2-[2-[3-[2-[3-(naphthalen-1-yloxymethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole
PubChem CID54115811
Molecular FormulaC46H37N2O2S2+
Molecular Weight713.95 g/mol
Exact Mass713.23
IUPAC Name3-(naphthalen-1-yloxymethyl)-2-[2-[3-[2-[3-(naphthalen-1-yloxymethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole
SMILESC(=Cc1sc2ccccc2[n+]1COc1cccc2ccccc12)C1=CC(=CC=C2Sc3ccccc3N2COc2cccc3ccccc23)CCC1
InChIInChI=1S/C46H37N2O2S2/c1-3-18-37-35(14-1)16-10-22-41(37)49-31-47-39-20-5-7-24-43(39)51-45(47)28-26-33-12-9-13-34(30-33)27-29-46-48(40-21-6-8-25-44(40)52-46)32-50-42-23-11-17-36-15-2-4-19-38(36)42/h1-8,10-11,14-30H,9,12-13,31-32H2/q+1
InChIKeyPROYTFPJWHPLDH-UHFFFAOYSA-N
XLogP12.07
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.95
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-Chloro-benzothiazol-6-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10573100
(2-Benzothiazol-6-yl-ethyl)-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 11793296
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-[2-(2-methyl-benzothiazol-6-yl)-ethyl]-amine
CID 10500014
N,N-dimethyl-4-[(E)-2-[3-[(3-phenoxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57398016
2-(2-Methoxy-6-pentadecyl-benzylsulfanyl)-benzothiazole
CID 10255326
2-[(3S)-1-(3-Methoxybenzyl)-3-pyrrolidinyl]-1,3-benzothiazole
CID 51137082
4-[3-(1,3-benzothiazol-2-yl)-2-iminochromen-7-yl]-N,N-dimethylaniline
CID 168288474
2-[2,2-Bis(1,3-benzothiazol-2-yl)ethenyl]-4-methoxyphenol
CID 3481097
2-[[2-Methyl-3-(2-methylpropoxy)phenyl]methoxy]-1,3-benzothiazole
CID 11099488
2-[2-[2-Methyl-3-(2-methylpropoxy)phenyl]ethyl]-1,3-benzothiazole
CID 44356673
2-[2-(1,3-Benzothiazol-2-yl)-1-(3-phenylmethoxyphenyl)ethyl]naphthalen-1-ol
CID 171347785
2-[2-(1,3-Benzothiazol-2-yl)-1-(2-phenylmethoxyphenyl)ethyl]naphthalen-1-ol
CID 171353903

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-yloxymethyl)-2-[2-[3-[2-[3-(naphthalen-1-yloxymethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole?
The IUPAC name of 3-(naphthalen-1-yloxymethyl)-2-[2-[3-[2-[3-(naphthalen-1-yloxymethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole (CID 54115811) is 3-(naphthalen-1-yloxymethyl)-2-[2-[3-[2-[3-(naphthalen-1-yloxymethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole.
What is the SMILES notation for 3-(naphthalen-1-yloxymethyl)-2-[2-[3-[2-[3-(naphthalen-1-yloxymethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole?
The canonical SMILES for 3-(naphthalen-1-yloxymethyl)-2-[2-[3-[2-[3-(naphthalen-1-yloxymethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole is C(=Cc1sc2ccccc2[n+]1COc1cccc2ccccc12)C1=CC(=CC=C2Sc3ccccc3N2COc2cccc3ccccc23)CCC1.
What is the InChIKey of 3-(naphthalen-1-yloxymethyl)-2-[2-[3-[2-[3-(naphthalen-1-yloxymethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole?
The InChIKey is PROYTFPJWHPLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N2O2S2/c1-3-18-37-35(14-1)16-10-22-41(37)49-31-47-39-20-5-7-24-43(39)51-45(47)28-26-33-12-9-13-34(30-33)27-29-46-48(40-21-6-8-25-44(40)52-46)32-50-42-23-11-17-36-15-2-4-19-38(36)42/h1-8,10-11,14-30H,9,12-13,31-32H2/q+1.
What are the key properties of 3-(naphthalen-1-yloxymethyl)-2-[2-[3-[2-[3-(naphthalen-1-yloxymethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole?
3-(naphthalen-1-yloxymethyl)-2-[2-[3-[2-[3-(naphthalen-1-yloxymethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole has a molecular weight of 713.95 g/mol, XLogP of 12.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-yloxymethyl)-2-[2-[3-[2-[3-(naphthalen-1-yloxymethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole is sourced from PubChem (CID 54115811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).