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

C27H31BrN4OS — CID 155527457

IUPAC2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-piperidin-1-ylethyl)acetamide bromide
SMILESCN1/C(=C/c2cc[n+](CC(=O)NCCN3CCCCC3)c3ccccc23)Sc2ccccc21.[Br-]
InChIInChI=1S/C27H30N4OS.BrH/c1-29-24-11-5-6-12-25(24)33-27(29)19-21-13-17-31(23-10-4-3-9-22(21)23)20-26(32)28-14-18-30-15-7-2-8-16-30;/h3-6,9-13,17,19H,2,7-8,14-16,18,20H2,1H3;1H
InChIKeyDWEIEBUWFABVRO-UHFFFAOYSA-N
MW539.54 g/mol
LogP1.27
Rot. Bonds6

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

2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-piperidin-1-ylethyl)acetamide bromide (PubChem CID 155527457) has the molecular formula C27H31BrN4OS and a molecular weight of 539.54 g/mol. Its IUPAC name is 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-piperidin-1-ylethyl)acetamide bromide.

Molecular Properties

Compound Name2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-piperidin-1-ylethyl)acetamide bromide
PubChem CID155527457
Molecular FormulaC27H31BrN4OS
Molecular Weight539.54 g/mol
Exact Mass538.14
IUPAC Name2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-piperidin-1-ylethyl)acetamide bromide
SMILESCN1/C(=C/c2cc[n+](CC(=O)NCCN3CCCCC3)c3ccccc23)Sc2ccccc21.[Br-]
InChIInChI=1S/C27H30N4OS.BrH/c1-29-24-11-5-6-12-25(24)33-27(29)19-21-13-17-31(23-10-4-3-9-22(21)23)20-26(32)28-14-18-30-15-7-2-8-16-30;/h3-6,9-13,17,19H,2,7-8,14-16,18,20H2,1H3;1H
InChIKeyDWEIEBUWFABVRO-UHFFFAOYSA-N
XLogP1.27
TPSA39.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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-piperidin-1-ylethyl)acetamide bromide?
The IUPAC name of 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-piperidin-1-ylethyl)acetamide bromide (CID 155527457) is 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-piperidin-1-ylethyl)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-piperidin-1-ylethyl)acetamide bromide?
The canonical SMILES for 2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-piperidin-1-ylethyl)acetamide bromide is CN1/C(=C/c2cc[n+](CC(=O)NCCN3CCCCC3)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-piperidin-1-ylethyl)acetamide bromide?
The InChIKey is DWEIEBUWFABVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4OS.BrH/c1-29-24-11-5-6-12-25(24)33-27(29)19-21-13-17-31(23-10-4-3-9-22(21)23)20-26(32)28-14-18-30-15-7-2-8-16-30;/h3-6,9-13,17,19H,2,7-8,14-16,18,20H2,1H3;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-piperidin-1-ylethyl)acetamide bromide?
2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]-N-(2-piperidin-1-ylethyl)acetamide bromide has a molecular weight of 539.54 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-piperidin-1-ylethyl)acetamide bromide is sourced from PubChem (CID 155527457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).