1-[2-[3-[(6-bromoquinolin-4-yl)oxymethyl]piperidin-1-yl]propyl]-6-methyl-4-[(1-methylpiperidin-3-yl)methoxy]quinolin-1-ium

C35H44BrN4O2+ — CID 123696339

About 1-[2-[3-[(6-bromoquinolin-4-yl)oxymethyl]piperidin-1-yl]propyl]-6-methyl-4-[(1-methylpiperidin-3-yl)methoxy]quinolin-1-ium

1-[2-[3-[(6-bromoquinolin-4-yl)oxymethyl]piperidin-1-yl]propyl]-6-methyl-4-[(1-methylpiperidin-3-yl)methoxy]quinolin-1-ium (PubChem CID 123696339) has the molecular formula C35H44BrN4O2+ and a molecular weight of 632.67 g/mol. Its IUPAC name is 1-[2-[3-[(6-bromoquinolin-4-yl)oxymethyl]piperidin-1-yl]propyl]-6-methyl-4-[(1-methylpiperidin-3-yl)methoxy]quinolin-1-ium.

Molecular Properties

• Compound Name: 1-[2-[3-[(6-bromoquinolin-4-yl)oxymethyl]piperidin-1-yl]propyl]-6-methyl-4-[(1-methylpiperidin-3-yl)methoxy]quinolin-1-ium
• PubChem CID: 123696339
• Molecular Formula: C35H44BrN4O2+
• Molecular Weight: 632.67 g/mol
• Exact Mass: 631.26
• IUPAC Name: 1-[2-[3-[(6-bromoquinolin-4-yl)oxymethyl]piperidin-1-yl]propyl]-6-methyl-4-[(1-methylpiperidin-3-yl)methoxy]quinolin-1-ium
• SMILES: Cc1ccc2c(c1)c(OCC1CCCN(C)C1)cc[n+]2CC(C)N1CCCC(COc2ccnc3ccc(Br)cc23)C1
• InChI: InChI=1S/C35H44BrN4O2/c1-25-8-11-33-31(18-25)35(42-23-27-6-4-15-38(3)21-27)13-17-40(33)20-26(2)39-16-5-7-28(22-39)24-41-34-12-14-37-32-10-9-29(36)19-30(32)34/h8-14,17-19,26-28H,4-7,15-16,20-24H2,1-3H3/q+1
• InChIKey: XMVWVEMDPSFHNR-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 41.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.67
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(6-bromoquinolin-4-yl)oxymethyl]piperidin-1-yl]propyl]-6-methyl-4-[(1-methylpiperidin-3-yl)methoxy]quinolin-1-ium?

The IUPAC name of 1-[2-[3-[(6-bromoquinolin-4-yl)oxymethyl]piperidin-1-yl]propyl]-6-methyl-4-[(1-methylpiperidin-3-yl)methoxy]quinolin-1-ium (CID 123696339) is 1-[2-[3-[(6-bromoquinolin-4-yl)oxymethyl]piperidin-1-yl]propyl]-6-methyl-4-[(1-methylpiperidin-3-yl)methoxy]quinolin-1-ium.

What is the SMILES notation for 1-[2-[3-[(6-bromoquinolin-4-yl)oxymethyl]piperidin-1-yl]propyl]-6-methyl-4-[(1-methylpiperidin-3-yl)methoxy]quinolin-1-ium?

The canonical SMILES for 1-[2-[3-[(6-bromoquinolin-4-yl)oxymethyl]piperidin-1-yl]propyl]-6-methyl-4-[(1-methylpiperidin-3-yl)methoxy]quinolin-1-ium is Cc1ccc2c(c1)c(OCC1CCCN(C)C1)cc[n+]2CC(C)N1CCCC(COc2ccnc3ccc(Br)cc23)C1.

What is the InChIKey of 1-[2-[3-[(6-bromoquinolin-4-yl)oxymethyl]piperidin-1-yl]propyl]-6-methyl-4-[(1-methylpiperidin-3-yl)methoxy]quinolin-1-ium?

The InChIKey is XMVWVEMDPSFHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44BrN4O2/c1-25-8-11-33-31(18-25)35(42-23-27-6-4-15-38(3)21-27)13-17-40(33)20-26(2)39-16-5-7-28(22-39)24-41-34-12-14-37-32-10-9-29(36)19-30(32)34/h8-14,17-19,26-28H,4-7,15-16,20-24H2,1-3H3/q+1.

What are the key properties of 1-[2-[3-[(6-bromoquinolin-4-yl)oxymethyl]piperidin-1-yl]propyl]-6-methyl-4-[(1-methylpiperidin-3-yl)methoxy]quinolin-1-ium?

1-[2-[3-[(6-bromoquinolin-4-yl)oxymethyl]piperidin-1-yl]propyl]-6-methyl-4-[(1-methylpiperidin-3-yl)methoxy]quinolin-1-ium has a molecular weight of 632.67 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[(6-bromoquinolin-4-yl)oxymethyl]piperidin-1-yl]propyl]-6-methyl-4-[(1-methylpiperidin-3-yl)methoxy]quinolin-1-ium is sourced from PubChem (CID 123696339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).