3-methyl-N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(3-methylbutanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]butanamide

C60H73N4O2S2+ — CID 21020957

IUPAC3-methyl-N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(3-methylbutanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]butanamide
SMILESCC(C)CC(=O)NCCCCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(-c6ccccc6)ccc5[n+]4CCCCCCNC(=O)CC(C)C)CCC3CC2)Sc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C60H72N4O2S2/c1-43(2)35-57(65)61-31-15-5-7-17-33-63-53-29-27-50(47-19-11-9-12-20-47)41-55(53)67-59(63)39-45-23-25-49-26-24-46(38-52(49)37-45)40-60-64(34-18-8-6-16-32-62-58(66)36-44(3)4)54-30-28-51(42-56(54)68-60)48-21-13-10-14-22-48/h9-14,19-22,27-30,37-44,49H,5-8,15-18,23-26,31-36H2,1-4H3,(H-,61,62,65,66)/p+1
InChIKeyMVPLWFHGUREOSK-UHFFFAOYSA-O
MW946.40 g/mol
LogP14.86
Rot. Bonds22

About 3-methyl-N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(3-methylbutanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]butanamide

3-methyl-N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(3-methylbutanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]butanamide (PubChem CID 21020957) has the molecular formula C60H73N4O2S2+ and a molecular weight of 946.40 g/mol. Its IUPAC name is 3-methyl-N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(3-methylbutanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(3-methylbutanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]butanamide
PubChem CID21020957
Molecular FormulaC60H73N4O2S2+
Molecular Weight946.40 g/mol
Exact Mass945.52
IUPAC Name3-methyl-N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(3-methylbutanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]butanamide
SMILESCC(C)CC(=O)NCCCCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(-c6ccccc6)ccc5[n+]4CCCCCCNC(=O)CC(C)C)CCC3CC2)Sc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C60H72N4O2S2/c1-43(2)35-57(65)61-31-15-5-7-17-33-63-53-29-27-50(47-19-11-9-12-20-47)41-55(53)67-59(63)39-45-23-25-49-26-24-46(38-52(49)37-45)40-60-64(34-18-8-6-16-32-62-58(66)36-44(3)4)54-30-28-51(42-56(54)68-60)48-21-13-10-14-22-48/h9-14,19-22,27-30,37-44,49H,5-8,15-18,23-26,31-36H2,1-4H3,(H-,61,62,65,66)/p+1
InChIKeyMVPLWFHGUREOSK-UHFFFAOYSA-O
XLogP14.86
TPSA65.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.40
LogP ≤ 514.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(3-methylbutanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]butanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 11365611
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 23646587
(2S)-N-[(1S)-1-[4-(aminomethyl)cyclohexyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11192255
1-(dimethylsulfamoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187405
1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187406
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-phenylacetamide
CID 1372469
3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 1115921
2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide
CID 89963108
2-cyano-N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 138609489
2-methylsulfonyl-2-[6-(3-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 89967395
(2S)-N-[(1R)-1-[4-(aminomethyl)cyclohexyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11203798
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11214844

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(3-methylbutanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]butanamide?
The IUPAC name of 3-methyl-N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(3-methylbutanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]butanamide (CID 21020957) is 3-methyl-N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(3-methylbutanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]butanamide.
What is the SMILES notation for 3-methyl-N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(3-methylbutanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]butanamide?
The canonical SMILES for 3-methyl-N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(3-methylbutanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]butanamide is CC(C)CC(=O)NCCCCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(-c6ccccc6)ccc5[n+]4CCCCCCNC(=O)CC(C)C)CCC3CC2)Sc2cc(-c3ccccc3)ccc21.
What is the InChIKey of 3-methyl-N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(3-methylbutanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]butanamide?
The InChIKey is MVPLWFHGUREOSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H72N4O2S2/c1-43(2)35-57(65)61-31-15-5-7-17-33-63-53-29-27-50(47-19-11-9-12-20-47)41-55(53)67-59(63)39-45-23-25-49-26-24-46(38-52(49)37-45)40-60-64(34-18-8-6-16-32-62-58(66)36-44(3)4)54-30-28-51(42-56(54)68-60)48-21-13-10-14-22-48/h9-14,19-22,27-30,37-44,49H,5-8,15-18,23-26,31-36H2,1-4H3,(H-,61,62,65,66)/p+1.
What are the key properties of 3-methyl-N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(3-methylbutanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]butanamide?
3-methyl-N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(3-methylbutanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]butanamide has a molecular weight of 946.40 g/mol, XLogP of 14.86, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(3-methylbutanoylamino)hexyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]hexyl]butanamide is sourced from PubChem (CID 21020957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).