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

C38H38N5O2S+ — CID 101129973

IUPACN-[4-[6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoylamino]phenyl]quinoline-2-carboxamide
SMILESCc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1CCCCCC(=O)Nc1ccc(NC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C38H37N5O2S/c1-26-23-28(25-37-42(3)34-13-8-9-14-35(34)46-37)24-27(2)43(26)22-10-4-5-15-36(44)39-30-17-19-31(20-18-30)40-38(45)33-21-16-29-11-6-7-12-32(29)41-33/h6-9,11-14,16-21,23-25H,4-5,10,15,22H2,1-3H3,(H-,39,40,41,44,45)/p+1
InChIKeyCCXDKIBCICVZRU-UHFFFAOYSA-O
MW628.82 g/mol
LogP8.13
Rot. Bonds10

About 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

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 (PubChem CID 101129973) has the molecular formula C38H38N5O2S+ and a molecular weight of 628.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-[6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoylamino]phenyl]quinoline-2-carboxamide
PubChem CID101129973
Molecular FormulaC38H38N5O2S+
Molecular Weight628.82 g/mol
Exact Mass628.27
IUPAC NameN-[4-[6-[2,6-dimethyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]hexanoylamino]phenyl]quinoline-2-carboxamide
SMILESCc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1CCCCCC(=O)Nc1ccc(NC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C38H37N5O2S/c1-26-23-28(25-37-42(3)34-13-8-9-14-35(34)46-37)24-27(2)43(26)22-10-4-5-15-36(44)39-30-17-19-31(20-18-30)40-38(45)33-21-16-29-11-6-7-12-32(29)41-33/h6-9,11-14,16-21,23-25H,4-5,10,15,22H2,1-3H3,(H-,39,40,41,44,45)/p+1
InChIKeyCCXDKIBCICVZRU-UHFFFAOYSA-O
XLogP8.13
TPSA78.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 58.13
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 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 with MolForge

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Related Compounds

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
2-[2,6-dimethyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
CID 42917168
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
N-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide
CID 33027080
N-(4-bromophenyl)quinoline-2-carboxamide
CID 5112006
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]quinoline-2-carboxamide
CID 122296731
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]quinoline-2-carboxamide
CID 55663087
(2E)-3-ethyl-2-[[1-(3-imidazol-1-ylpropyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-1,3-benzothiazole iodide
CID 136577484
N-(4-acetyl-3-methylphenyl)quinoline-2-carboxamide;methane
CID 161338496
2-[(1-butan-2-yl-2,6-dimethylpyridin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 73242563
N-[4-(2-acetamidoethylcarbamoyl)phenyl]quinoline-2-carboxamide
CID 121062115
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]quinoline-2-carboxamide
CID 32937835

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1CCCCCC(=O)Nc1ccc(NC(=O)c2ccc3ccccc3n2)cc1.
What is the InChIKey of 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?
The InChIKey is CCXDKIBCICVZRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H37N5O2S/c1-26-23-28(25-37-42(3)34-13-8-9-14-35(34)46-37)24-27(2)43(26)22-10-4-5-15-36(44)39-30-17-19-31(20-18-30)40-38(45)33-21-16-29-11-6-7-12-32(29)41-33/h6-9,11-14,16-21,23-25H,4-5,10,15,22H2,1-3H3,(H-,39,40,41,44,45)/p+1.
What are the key properties of 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?
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 has a molecular weight of 628.82 g/mol, XLogP of 8.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101129973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).