6-methoxy-2-[3-[3-[[4-[[2-[3-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium

C52H52N4O2S2+2 — CID 76584432

IUPAC6-methoxy-2-[3-[3-[[4-[[2-[3-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCOc1ccc2c(c1)sc(C=CC=C1N(C)c3ccccc3C1(C)Cc1ccc(CC3(C)C(=CC=Cc4sc5cc(OC)ccc5[n+]4C)N(C)c4ccccc43)cc1)[n+]2C
InChIInChI=1S/C52H52N4O2S2/c1-51(39-15-9-11-17-41(39)53(3)47(51)19-13-21-49-55(5)43-29-27-37(57-7)31-45(43)59-49)33-35-23-25-36(26-24-35)34-52(2)40-16-10-12-18-42(40)54(4)48(52)20-14-22-50-56(6)44-30-28-38(58-8)32-46(44)60-50/h9-32H,33-34H2,1-8H3/q+2
InChIKeyMAPBPFWTBNRPTP-UHFFFAOYSA-N
MW829.15 g/mol
LogP10.88
Rot. Bonds10

About 6-methoxy-2-[3-[3-[[4-[[2-[3-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium

6-methoxy-2-[3-[3-[[4-[[2-[3-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 76584432) has the molecular formula C52H52N4O2S2+2 and a molecular weight of 829.15 g/mol. Its IUPAC name is 6-methoxy-2-[3-[3-[[4-[[2-[3-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name6-methoxy-2-[3-[3-[[4-[[2-[3-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
PubChem CID76584432
Molecular FormulaC52H52N4O2S2+2
Molecular Weight829.15 g/mol
Exact Mass828.35
IUPAC Name6-methoxy-2-[3-[3-[[4-[[2-[3-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESCOc1ccc2c(c1)sc(C=CC=C1N(C)c3ccccc3C1(C)Cc1ccc(CC3(C)C(=CC=Cc4sc5cc(OC)ccc5[n+]4C)N(C)c4ccccc43)cc1)[n+]2C
InChIInChI=1S/C52H52N4O2S2/c1-51(39-15-9-11-17-41(39)53(3)47(51)19-13-21-49-55(5)43-29-27-37(57-7)31-45(43)59-49)33-35-23-25-36(26-24-35)34-52(2)40-16-10-12-18-42(40)54(4)48(52)20-14-22-50-56(6)44-30-28-38(58-8)32-46(44)60-50/h9-32H,33-34H2,1-8H3/q+2
InChIKeyMAPBPFWTBNRPTP-UHFFFAOYSA-N
XLogP10.88
TPSA32.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.15
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-methoxy-2-[3-[3-[[4-[[2-[3-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-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

CID 72190782
CID 72190782
CID 170907367
CID 170907367
CID 118977
CID 118977
CID 160187798
CID 160187798
CID 11975845
CID 11975845
CID 168303784
CID 168303784
CID 168432047
CID 168432047
CID 5486514
CID 5486514
CID 163360412
CID 163360412
CID 165361639
CID 165361639
CID 178320446
CID 178320446
CID 178320939
CID 178320939

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[3-[3-[[4-[[2-[3-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of 6-methoxy-2-[3-[3-[[4-[[2-[3-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium (CID 76584432) is 6-methoxy-2-[3-[3-[[4-[[2-[3-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 6-methoxy-2-[3-[3-[[4-[[2-[3-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 6-methoxy-2-[3-[3-[[4-[[2-[3-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium is COc1ccc2c(c1)sc(C=CC=C1N(C)c3ccccc3C1(C)Cc1ccc(CC3(C)C(=CC=Cc4sc5cc(OC)ccc5[n+]4C)N(C)c4ccccc43)cc1)[n+]2C.
What is the InChIKey of 6-methoxy-2-[3-[3-[[4-[[2-[3-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is MAPBPFWTBNRPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52N4O2S2/c1-51(39-15-9-11-17-41(39)53(3)47(51)19-13-21-49-55(5)43-29-27-37(57-7)31-45(43)59-49)33-35-23-25-36(26-24-35)34-52(2)40-16-10-12-18-42(40)54(4)48(52)20-14-22-50-56(6)44-30-28-38(58-8)32-46(44)60-50/h9-32H,33-34H2,1-8H3/q+2.
What are the key properties of 6-methoxy-2-[3-[3-[[4-[[2-[3-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium?
6-methoxy-2-[3-[3-[[4-[[2-[3-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 829.15 g/mol, XLogP of 10.88, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[3-[3-[[4-[[2-[3-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylindol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 76584432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).