2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-piperidin-1-ylethoxy)ethyl]acetamide bromide

C29H35BrN4O2S — CID 155550066

IUPAC2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-piperidin-1-ylethoxy)ethyl]acetamide bromide
SMILESCN1/C(=C/c2cc[n+](CC(=O)NCCOCCN3CCCCC3)c3ccccc23)Sc2ccccc21.[Br-]
InChIInChI=1S/C29H34N4O2S.BrH/c1-31-26-11-5-6-12-27(26)36-29(31)21-23-13-17-33(25-10-4-3-9-24(23)25)22-28(34)30-14-19-35-20-18-32-15-7-2-8-16-32;/h3-6,9-13,17,21H,2,7-8,14-16,18-20,22H2,1H3;1H
InChIKeyCDKAUDKWLAPLRO-UHFFFAOYSA-N
MW583.60 g/mol
LogP1.29
Rot. Bonds9

About 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-piperidin-1-ylethoxy)ethyl]acetamide bromide

2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-piperidin-1-ylethoxy)ethyl]acetamide bromide (PubChem CID 155550066) has the molecular formula C29H35BrN4O2S and a molecular weight of 583.60 g/mol. Its IUPAC name is 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-piperidin-1-ylethoxy)ethyl]acetamide bromide.

Molecular Properties

Compound Name2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-piperidin-1-ylethoxy)ethyl]acetamide bromide
PubChem CID155550066
Molecular FormulaC29H35BrN4O2S
Molecular Weight583.60 g/mol
Exact Mass582.17
IUPAC Name2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-piperidin-1-ylethoxy)ethyl]acetamide bromide
SMILESCN1/C(=C/c2cc[n+](CC(=O)NCCOCCN3CCCCC3)c3ccccc23)Sc2ccccc21.[Br-]
InChIInChI=1S/C29H34N4O2S.BrH/c1-31-26-11-5-6-12-27(26)36-29(31)21-23-13-17-33(25-10-4-3-9-24(23)25)22-28(34)30-14-19-35-20-18-32-15-7-2-8-16-32;/h3-6,9-13,17,21H,2,7-8,14-16,18-20,22H2,1H3;1H
InChIKeyCDKAUDKWLAPLRO-UHFFFAOYSA-N
XLogP1.29
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.60
LogP ≤ 51.29
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-piperidin-1-ylethoxy)ethyl]acetamide bromide?
The IUPAC name of 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-piperidin-1-ylethoxy)ethyl]acetamide bromide (CID 155550066) is 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-piperidin-1-ylethoxy)ethyl]acetamide bromide.
What is the SMILES notation for 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-piperidin-1-ylethoxy)ethyl]acetamide bromide?
The canonical SMILES for 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-piperidin-1-ylethoxy)ethyl]acetamide bromide is CN1/C(=C/c2cc[n+](CC(=O)NCCOCCN3CCCCC3)c3ccccc23)Sc2ccccc21.[Br-].
What is the InChIKey of 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-piperidin-1-ylethoxy)ethyl]acetamide bromide?
The InChIKey is CDKAUDKWLAPLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S.BrH/c1-31-26-11-5-6-12-27(26)36-29(31)21-23-13-17-33(25-10-4-3-9-24(23)25)22-28(34)30-14-19-35-20-18-32-15-7-2-8-16-32;/h3-6,9-13,17,21H,2,7-8,14-16,18-20,22H2,1H3;1H.
What are the key properties of 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-piperidin-1-ylethoxy)ethyl]acetamide bromide?
2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-piperidin-1-ylethoxy)ethyl]acetamide bromide has a molecular weight of 583.60 g/mol, XLogP of 1.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-[2-(2-piperidin-1-ylethoxy)ethyl]acetamide bromide is sourced from PubChem (CID 155550066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).