N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(decanoylamino)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]decanamide

C70H93N4O2S2+ — CID 21021000

IUPACN-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(decanoylamino)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]decanamide
SMILESCCCCCCCCCC(=O)NCCCCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(-c6ccccc6)ccc5[n+]4CCCCCCNC(=O)CCCCCCCCC)CCC3CC2)Sc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C70H92N4O2S2/c1-3-5-7-9-11-13-25-35-67(75)71-45-27-15-17-29-47-73-63-43-41-60(57-31-21-19-22-32-57)53-65(63)77-69(73)51-55-37-39-59-40-38-56(50-62(59)49-55)52-70-74(64-44-42-61(54-66(64)78-70)58-33-23-20-24-34-58)48-30-18-16-28-46-72-68(76)36-26-14-12-10-8-6-4-2/h19-24,31-34,41-44,49-54,59H,3-18,25-30,35-40,45-48H2,1-2H3,(H-,71,72,75,76)/p+1
InChIKeyBMTQOIPPTXAOCM-UHFFFAOYSA-O
MW1086.67 g/mol
LogP19.05
Rot. Bonds34

About N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(decanoylamino)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]decanamide

N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(decanoylamino)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]decanamide (PubChem CID 21021000) has the molecular formula C70H93N4O2S2+ and a molecular weight of 1086.67 g/mol. Its IUPAC name is N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(decanoylamino)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]decanamide.

Molecular Properties

Compound NameN-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(decanoylamino)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]decanamide
PubChem CID21021000
Molecular FormulaC70H93N4O2S2+
Molecular Weight1086.67 g/mol
Exact Mass1085.67
IUPAC NameN-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(decanoylamino)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]decanamide
SMILESCCCCCCCCCC(=O)NCCCCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(-c6ccccc6)ccc5[n+]4CCCCCCNC(=O)CCCCCCCCC)CCC3CC2)Sc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C70H92N4O2S2/c1-3-5-7-9-11-13-25-35-67(75)71-45-27-15-17-29-47-73-63-43-41-60(57-31-21-19-22-32-57)53-65(63)77-69(73)51-55-37-39-59-40-38-56(50-62(59)49-55)52-70-74(64-44-42-61(54-66(64)78-70)58-33-23-20-24-34-58)48-30-18-16-28-46-72-68(76)36-26-14-12-10-8-6-4-2/h19-24,31-34,41-44,49-54,59H,3-18,25-30,35-40,45-48H2,1-2H3,(H-,71,72,75,76)/p+1
InChIKeyBMTQOIPPTXAOCM-UHFFFAOYSA-O
XLogP19.05
TPSA65.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.67
LogP ≤ 519.05
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(decanoylamino)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]decanamide?
The IUPAC name of N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(decanoylamino)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]decanamide (CID 21021000) is N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(decanoylamino)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]decanamide.
What is the SMILES notation for N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(decanoylamino)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]decanamide?
The canonical SMILES for N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(decanoylamino)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]decanamide is CCCCCCCCCC(=O)NCCCCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(-c6ccccc6)ccc5[n+]4CCCCCCNC(=O)CCCCCCCCC)CCC3CC2)Sc2cc(-c3ccccc3)ccc21.
What is the InChIKey of N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(decanoylamino)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]decanamide?
The InChIKey is BMTQOIPPTXAOCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C70H92N4O2S2/c1-3-5-7-9-11-13-25-35-67(75)71-45-27-15-17-29-47-73-63-43-41-60(57-31-21-19-22-32-57)53-65(63)77-69(73)51-55-37-39-59-40-38-56(50-62(59)49-55)52-70-74(64-44-42-61(54-66(64)78-70)58-33-23-20-24-34-58)48-30-18-16-28-46-72-68(76)36-26-14-12-10-8-6-4-2/h19-24,31-34,41-44,49-54,59H,3-18,25-30,35-40,45-48H2,1-2H3,(H-,71,72,75,76)/p+1.
What are the key properties of N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(decanoylamino)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]decanamide?
N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(decanoylamino)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]decanamide has a molecular weight of 1086.67 g/mol, XLogP of 19.05, 34 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2Z)-2-[[(7E)-7-[[3-[6-(decanoylamino)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]decanamide is sourced from PubChem (CID 21021000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).