trimethyl-[2-[[4-[(E)-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl]azanium

C37H47N5O2S2+2 — CID 12003636

About trimethyl-[2-[[4-[(E)-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl]azanium

trimethyl-[2-[[4-[(E)-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl]azanium (PubChem CID 12003636) has the molecular formula C37H47N5O2S2+2 and a molecular weight of 657.95 g/mol. Its IUPAC name is trimethyl-[2-[[4-[(E)-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[2-[[4-[(E)-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl]azanium
• PubChem CID: 12003636
• Molecular Formula: C37H47N5O2S2+2
• Molecular Weight: 657.95 g/mol
• Exact Mass: 657.32
• IUPAC Name: trimethyl-[2-[[4-[(E)-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl]azanium
• SMILES: CCCN(CC[N+](C)(C)C)c1cc(/C=C2/Sc3cc(S(=O)(=O)N4CCCCC4)ccc3N2C)c2ccccc2[n+]1-c1ccccc1
• InChI: InChI=1S/C37H47N5O2S2/c1-6-21-39(24-25-42(3,4)5)36-26-29(32-17-11-12-18-33(32)41(36)30-15-9-7-10-16-30)27-37-38(2)34-20-19-31(28-35(34)45-37)46(43,44)40-22-13-8-14-23-40/h7,9-12,15-20,26-28H,6,8,13-14,21-25H2,1-5H3/q+2
• InChIKey: CCLCORBEMXCMAH-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 47.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.95
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[4-[(E)-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl]azanium?

The IUPAC name of trimethyl-[2-[[4-[(E)-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl]azanium (CID 12003636) is trimethyl-[2-[[4-[(E)-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl]azanium.

What is the SMILES notation for trimethyl-[2-[[4-[(E)-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl]azanium?

The canonical SMILES for trimethyl-[2-[[4-[(E)-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl]azanium is CCCN(CC[N+](C)(C)C)c1cc(/C=C2/Sc3cc(S(=O)(=O)N4CCCCC4)ccc3N2C)c2ccccc2[n+]1-c1ccccc1.

What is the InChIKey of trimethyl-[2-[[4-[(E)-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl]azanium?

The InChIKey is CCLCORBEMXCMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O2S2/c1-6-21-39(24-25-42(3,4)5)36-26-29(32-17-11-12-18-33(32)41(36)30-15-9-7-10-16-30)27-37-38(2)34-20-19-31(28-35(34)45-37)46(43,44)40-22-13-8-14-23-40/h7,9-12,15-20,26-28H,6,8,13-14,21-25H2,1-5H3/q+2.

What are the key properties of trimethyl-[2-[[4-[(E)-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl]azanium?

trimethyl-[2-[[4-[(E)-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl]azanium has a molecular weight of 657.95 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[[4-[(E)-(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]ethyl]azanium is sourced from PubChem (CID 12003636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).