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

C26H33N6OS+ — CID 155536755

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

N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide (PubChem CID 155536755) has the molecular formula C26H33N6OS+ and a molecular weight of 477.66 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide
• PubChem CID: 155536755
• Molecular Formula: C26H33N6OS+
• Molecular Weight: 477.66 g/mol
• Exact Mass: 477.24
• IUPAC Name: N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide
• SMILES: CN1/C(=C/c2cc[n+](CC(=O)NCCNCCNCCN)c3ccccc23)Sc2ccccc21
• InChI: InChI=1S/C26H32N6OS/c1-31-23-8-4-5-9-24(23)34-26(31)18-20-10-17-32(22-7-3-2-6-21(20)22)19-25(33)30-16-15-29-14-13-28-12-11-27/h2-10,17-18,28-29H,11-16,19,27H2,1H3/p+1
• InChIKey: SURPCCSZHKKEQS-UHFFFAOYSA-O
• XLogP: 1.92
• TPSA: 86.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.66
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide?

The IUPAC name of N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide (CID 155536755) is N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide.

What is the SMILES notation for N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide?

The canonical SMILES for N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide is CN1/C(=C/c2cc[n+](CC(=O)NCCNCCNCCN)c3ccccc23)Sc2ccccc21.

What is the InChIKey of N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide?

The InChIKey is SURPCCSZHKKEQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N6OS/c1-31-23-8-4-5-9-24(23)34-26(31)18-20-10-17-32(22-7-3-2-6-21(20)22)19-25(33)30-16-15-29-14-13-28-12-11-27/h2-10,17-18,28-29H,11-16,19,27H2,1H3/p+1.

What are the key properties of N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide?

N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide has a molecular weight of 477.66 g/mol, XLogP of 1.92, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]acetamide is sourced from PubChem (CID 155536755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).