2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium

C70H60N4S2+2 — CID 76584494

IUPAC2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium
SMILESCN1C(=CC=Cc2sc3c4ccccc4ccc3[n+]2C)C(Cc2ccccc2)(Cc2ccc(CC3(Cc4ccccc4)C(=CC=Cc4sc5c6ccccc6ccc5[n+]4C)N(C)c4ccccc43)cc2)c2ccccc21
InChIInChI=1S/C70H60N4S2/c1-71-59-31-17-15-29-57(59)69(45-49-21-7-5-8-22-49,63(71)33-19-35-65-73(3)61-43-41-53-25-11-13-27-55(53)67(61)75-65)47-51-37-39-52(40-38-51)48-70(46-50-23-9-6-10-24-50)58-30-16-18-32-60(58)72(2)64(70)34-20-36-66-74(4)62-44-42-54-26-12-14-28-56(54)68(62)76-66/h5-44H,45-48H2,1-4H3/q+2
InChIKeySNVKOUPYHOBEHC-UHFFFAOYSA-N
MW1021.41 g/mol
LogP15.61
Rot. Bonds12

About 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium

2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium (PubChem CID 76584494) has the molecular formula C70H60N4S2+2 and a molecular weight of 1021.41 g/mol. Its IUPAC name is 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium.

Molecular Properties

Compound Name2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium
PubChem CID76584494
Molecular FormulaC70H60N4S2+2
Molecular Weight1021.41 g/mol
Exact Mass1020.42
IUPAC Name2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium
SMILESCN1C(=CC=Cc2sc3c4ccccc4ccc3[n+]2C)C(Cc2ccccc2)(Cc2ccc(CC3(Cc4ccccc4)C(=CC=Cc4sc5c6ccccc6ccc5[n+]4C)N(C)c4ccccc43)cc2)c2ccccc21
InChIInChI=1S/C70H60N4S2/c1-71-59-31-17-15-29-57(59)69(45-49-21-7-5-8-22-49,63(71)33-19-35-65-73(3)61-43-41-53-25-11-13-27-55(53)67(61)75-65)47-51-37-39-52(40-38-51)48-70(46-50-23-9-6-10-24-50)58-30-16-18-32-60(58)72(2)64(70)34-20-36-66-74(4)62-44-42-54-26-12-14-28-56(54)68(62)76-66/h5-44H,45-48H2,1-4H3/q+2
InChIKeySNVKOUPYHOBEHC-UHFFFAOYSA-N
XLogP15.61
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.41
LogP ≤ 515.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium?
The IUPAC name of 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium (CID 76584494) is 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium.
What is the SMILES notation for 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium?
The canonical SMILES for 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium is CN1C(=CC=Cc2sc3c4ccccc4ccc3[n+]2C)C(Cc2ccccc2)(Cc2ccc(CC3(Cc4ccccc4)C(=CC=Cc4sc5c6ccccc6ccc5[n+]4C)N(C)c4ccccc43)cc2)c2ccccc21.
What is the InChIKey of 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium?
The InChIKey is SNVKOUPYHOBEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H60N4S2/c1-71-59-31-17-15-29-57(59)69(45-49-21-7-5-8-22-49,63(71)33-19-35-65-73(3)61-43-41-53-25-11-13-27-55(53)67(61)75-65)47-51-37-39-52(40-38-51)48-70(46-50-23-9-6-10-24-50)58-30-16-18-32-60(58)72(2)64(70)34-20-36-66-74(4)62-44-42-54-26-12-14-28-56(54)68(62)76-66/h5-44H,45-48H2,1-4H3/q+2.
What are the key properties of 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium?
2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium has a molecular weight of 1021.41 g/mol, XLogP of 15.61, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium is sourced from PubChem (CID 76584494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).