6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide

C40H41N4O3S+ — CID 101129968

IUPAC6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide
SMILESCc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1CCCCCC(=O)Nc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1
InChIInChI=1S/C40H40N4O3S/c1-28-23-30(25-40-43(3)36-13-8-9-14-37(36)48-40)24-29(2)44(28)22-10-4-5-15-38(45)41-33-17-19-34(20-18-33)42-39(46)27-47-35-21-16-31-11-6-7-12-32(31)26-35/h6-9,11-14,16-21,23-26H,4-5,10,15,22,27H2,1-3H3,(H-,41,42,45,46)/p+1
InChIKeyNKYWHIKMQAGPEJ-UHFFFAOYSA-O
MW657.86 g/mol
LogP8.50
Rot. Bonds12

About 6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide

6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide (PubChem CID 101129968) has the molecular formula C40H41N4O3S+ and a molecular weight of 657.86 g/mol. Its IUPAC name is 6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide.

Molecular Properties

Compound Name6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide
PubChem CID101129968
Molecular FormulaC40H41N4O3S+
Molecular Weight657.86 g/mol
Exact Mass657.29
IUPAC Name6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide
SMILESCc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1CCCCCC(=O)Nc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1
InChIInChI=1S/C40H40N4O3S/c1-28-23-30(25-40-43(3)36-13-8-9-14-37(36)48-40)24-29(2)44(28)22-10-4-5-15-38(45)41-33-17-19-34(20-18-33)42-39(46)27-47-35-21-16-31-11-6-7-12-32(31)26-35/h6-9,11-14,16-21,23-26H,4-5,10,15,22,27H2,1-3H3,(H-,41,42,45,46)/p+1
InChIKeyNKYWHIKMQAGPEJ-UHFFFAOYSA-O
XLogP8.50
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.86
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide with MolForge

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Related Compounds

N-[4-[6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoylamino]phenyl]quinoline-2-carboxamide
CID 101129973
N-naphthalen-2-yl-2-naphthalen-2-yloxyacetamide
CID 879369
N'-(2-naphthalen-2-yloxyacetyl)octanehydrazide
CID 4958774
N-[4-(carbamoylamino)phenyl]-2-naphthalen-2-yloxyacetamide
CID 33152788
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
2-naphthalen-2-yloxy-N-pyridin-4-ylacetamide
CID 823638
N-naphthalen-2-yl-8-oxononanamide
CID 156626701
2-naphthalen-2-yloxy-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1370829
2-naphthalen-2-yloxy-N-(4-phenylmethoxyphenyl)acetamide
CID 1352449
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-naphthalen-2-yloxyacetamide
CID 2969652
N-[4-(acetylcarbamothioylamino)phenyl]-2-naphthalen-2-yloxyacetamide
CID 5229884
N-(3-acetamido-4-methylphenyl)-2-naphthalen-2-yloxyacetamide
CID 54777087

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide?
The IUPAC name of 6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide (CID 101129968) is 6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide.
What is the SMILES notation for 6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide?
The canonical SMILES for 6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide is Cc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1CCCCCC(=O)Nc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1.
What is the InChIKey of 6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide?
The InChIKey is NKYWHIKMQAGPEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H40N4O3S/c1-28-23-30(25-40-43(3)36-13-8-9-14-37(36)48-40)24-29(2)44(28)22-10-4-5-15-38(45)41-33-17-19-34(20-18-33)42-39(46)27-47-35-21-16-31-11-6-7-12-32(31)26-35/h6-9,11-14,16-21,23-26H,4-5,10,15,22,27H2,1-3H3,(H-,41,42,45,46)/p+1.
What are the key properties of 6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide?
6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide has a molecular weight of 657.86 g/mol, XLogP of 8.50, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-N-[4-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]hexanamide is sourced from PubChem (CID 101129968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).