N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(dodecanoylamino)propyl]-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]propyl]dodecanamide

C68H89N4O2S2+ — CID 21020999

IUPACN-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(dodecanoylamino)propyl]-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]propyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(-c6ccccc6)ccc5[n+]4CCCNC(=O)CCCCCCCCCCC)CCC3CC2)Sc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C68H88N4O2S2/c1-3-5-7-9-11-13-15-17-25-33-65(73)69-43-27-45-71-61-41-39-58(55-29-21-19-22-30-55)51-63(61)75-67(71)49-53-35-37-57-38-36-54(48-60(57)47-53)50-68-72(62-42-40-59(52-64(62)76-68)56-31-23-20-24-32-56)46-28-44-70-66(74)34-26-18-16-14-12-10-8-6-4-2/h19-24,29-32,39-42,47-52,57H,3-18,25-28,33-38,43-46H2,1-2H3,(H-,69,70,73,74)/p+1
InChIKeyQBLUPWRMBWRZNF-UHFFFAOYSA-O
MW1058.62 g/mol
LogP18.27
Rot. Bonds32

About N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(dodecanoylamino)propyl]-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]propyl]dodecanamide

N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(dodecanoylamino)propyl]-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]propyl]dodecanamide (PubChem CID 21020999) has the molecular formula C68H89N4O2S2+ and a molecular weight of 1058.62 g/mol. Its IUPAC name is N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(dodecanoylamino)propyl]-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]propyl]dodecanamide.

Molecular Properties

Compound NameN-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(dodecanoylamino)propyl]-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]propyl]dodecanamide
PubChem CID21020999
Molecular FormulaC68H89N4O2S2+
Molecular Weight1058.62 g/mol
Exact Mass1057.64
IUPAC NameN-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(dodecanoylamino)propyl]-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]propyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(-c6ccccc6)ccc5[n+]4CCCNC(=O)CCCCCCCCCCC)CCC3CC2)Sc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C68H88N4O2S2/c1-3-5-7-9-11-13-15-17-25-33-65(73)69-43-27-45-71-61-41-39-58(55-29-21-19-22-30-55)51-63(61)75-67(71)49-53-35-37-57-38-36-54(48-60(57)47-53)50-68-72(62-42-40-59(52-64(62)76-68)56-31-23-20-24-32-56)46-28-44-70-66(74)34-26-18-16-14-12-10-8-6-4-2/h19-24,29-32,39-42,47-52,57H,3-18,25-28,33-38,43-46H2,1-2H3,(H-,69,70,73,74)/p+1
InChIKeyQBLUPWRMBWRZNF-UHFFFAOYSA-O
XLogP18.27
TPSA65.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.62
LogP ≤ 518.27
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-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(dodecanoylamino)propyl]-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]propyl]dodecanamide?
The IUPAC name of N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(dodecanoylamino)propyl]-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]propyl]dodecanamide (CID 21020999) is N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(dodecanoylamino)propyl]-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]propyl]dodecanamide.
What is the SMILES notation for N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(dodecanoylamino)propyl]-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]propyl]dodecanamide?
The canonical SMILES for N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(dodecanoylamino)propyl]-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]propyl]dodecanamide is CCCCCCCCCCCC(=O)NCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(-c6ccccc6)ccc5[n+]4CCCNC(=O)CCCCCCCCCCC)CCC3CC2)Sc2cc(-c3ccccc3)ccc21.
What is the InChIKey of N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(dodecanoylamino)propyl]-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]propyl]dodecanamide?
The InChIKey is QBLUPWRMBWRZNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C68H88N4O2S2/c1-3-5-7-9-11-13-15-17-25-33-65(73)69-43-27-45-71-61-41-39-58(55-29-21-19-22-30-55)51-63(61)75-67(71)49-53-35-37-57-38-36-54(48-60(57)47-53)50-68-72(62-42-40-59(52-64(62)76-68)56-31-23-20-24-32-56)46-28-44-70-66(74)34-26-18-16-14-12-10-8-6-4-2/h19-24,29-32,39-42,47-52,57H,3-18,25-28,33-38,43-46H2,1-2H3,(H-,69,70,73,74)/p+1.
What are the key properties of N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(dodecanoylamino)propyl]-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]propyl]dodecanamide?
N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(dodecanoylamino)propyl]-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]propyl]dodecanamide has a molecular weight of 1058.62 g/mol, XLogP of 18.27, 32 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-(dodecanoylamino)propyl]-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]propyl]dodecanamide is sourced from PubChem (CID 21020999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).