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

C34H39N5O2S2+2 — CID 70985862

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

methyl-methylidene-[2-[methyl-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl]azanium (PubChem CID 70985862) has the molecular formula C34H39N5O2S2+2 and a molecular weight of 613.85 g/mol. Its IUPAC name is methyl-methylidene-[2-[methyl-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl]azanium.

Molecular Properties

• Compound Name: methyl-methylidene-[2-[methyl-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl]azanium
• PubChem CID: 70985862
• Molecular Formula: C34H39N5O2S2+2
• Molecular Weight: 613.85 g/mol
• Exact Mass: 613.25
• IUPAC Name: methyl-methylidene-[2-[methyl-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl]azanium
• SMILES: C=[N+](C)CCN(C)c1cc(C=C2Sc3cc(S(=O)(=O)N4CCCCC4)ccc3N2C)c2ccccc2[n+]1-c1ccccc1
• InChI: InChI=1S/C34H39N5O2S2/c1-35(2)21-22-36(3)33-23-26(29-15-9-10-16-30(29)39(33)27-13-7-5-8-14-27)24-34-37(4)31-18-17-28(25-32(31)42-34)43(40,41)38-19-11-6-12-20-38/h5,7-10,13-18,23-25H,1,6,11-12,19-22H2,2-4H3/q+2
• InChIKey: VLVNAURNVUOTLI-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 50.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.85
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl-methylidene-[2-[methyl-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl]azanium (CID 70985862) is methyl-methylidene-[2-[methyl-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl]azanium.

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

The canonical SMILES for methyl-methylidene-[2-[methyl-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl]azanium is C=[N+](C)CCN(C)c1cc(C=C2Sc3cc(S(=O)(=O)N4CCCCC4)ccc3N2C)c2ccccc2[n+]1-c1ccccc1.

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

The InChIKey is VLVNAURNVUOTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O2S2/c1-35(2)21-22-36(3)33-23-26(29-15-9-10-16-30(29)39(33)27-13-7-5-8-14-27)24-34-37(4)31-18-17-28(25-32(31)42-34)43(40,41)38-19-11-6-12-20-38/h5,7-10,13-18,23-25H,1,6,11-12,19-22H2,2-4H3/q+2.

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

methyl-methylidene-[2-[methyl-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl]azanium has a molecular weight of 613.85 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-methylidene-[2-[methyl-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]ethyl]azanium is sourced from PubChem (CID 70985862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).