2-(3-butylisoquinolin-1-yl)oxyethyl-[(3R,4S)-2-carbamoyl-3-hydroxy-4-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]oxan-4-yl]-dimethylazanium

C34H47N4O6+ — CID 121248751

About 2-(3-butylisoquinolin-1-yl)oxyethyl-[(3R,4S)-2-carbamoyl-3-hydroxy-4-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]oxan-4-yl]-dimethylazanium

2-(3-butylisoquinolin-1-yl)oxyethyl-[(3R,4S)-2-carbamoyl-3-hydroxy-4-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]oxan-4-yl]-dimethylazanium (PubChem CID 121248751) has the molecular formula C34H47N4O6+ and a molecular weight of 607.77 g/mol. Its IUPAC name is 2-(3-butylisoquinolin-1-yl)oxyethyl-[(3R,4S)-2-carbamoyl-3-hydroxy-4-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]oxan-4-yl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-(3-butylisoquinolin-1-yl)oxyethyl-[(3R,4S)-2-carbamoyl-3-hydroxy-4-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]oxan-4-yl]-dimethylazanium
• PubChem CID: 121248751
• Molecular Formula: C34H47N4O6+
• Molecular Weight: 607.77 g/mol
• Exact Mass: 607.35
• IUPAC Name: 2-(3-butylisoquinolin-1-yl)oxyethyl-[(3R,4S)-2-carbamoyl-3-hydroxy-4-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]oxan-4-yl]-dimethylazanium
• SMILES: CCCCc1cc2ccccc2c(OCC[N+](C)(C)[C@@]2(Cc3ccc(OC4CCOCC4)nc3)CCOC(C(N)=O)[C@@H]2O)n1
• InChI: InChI=1S/C34H46N4O6/c1-4-5-9-26-21-25-8-6-7-10-28(25)33(37-26)43-20-16-38(2,3)34(15-19-42-30(31(34)39)32(35)40)22-24-11-12-29(36-23-24)44-27-13-17-41-18-14-27/h6-8,10-12,21,23,27,30-31,39H,4-5,9,13-20,22H2,1-3H3,(H-,35,40)/p+1/t30?,31-,34+/m0/s1
• InChIKey: VQHDKRICTPNXQN-YNEQWVSNSA-O
• XLogP: 3.60
• TPSA: 126.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.77
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-butylisoquinolin-1-yl)oxyethyl-[(3R,4S)-2-carbamoyl-3-hydroxy-4-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]oxan-4-yl]-dimethylazanium?

The IUPAC name of 2-(3-butylisoquinolin-1-yl)oxyethyl-[(3R,4S)-2-carbamoyl-3-hydroxy-4-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]oxan-4-yl]-dimethylazanium (CID 121248751) is 2-(3-butylisoquinolin-1-yl)oxyethyl-[(3R,4S)-2-carbamoyl-3-hydroxy-4-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]oxan-4-yl]-dimethylazanium.

What is the SMILES notation for 2-(3-butylisoquinolin-1-yl)oxyethyl-[(3R,4S)-2-carbamoyl-3-hydroxy-4-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]oxan-4-yl]-dimethylazanium?

The canonical SMILES for 2-(3-butylisoquinolin-1-yl)oxyethyl-[(3R,4S)-2-carbamoyl-3-hydroxy-4-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]oxan-4-yl]-dimethylazanium is CCCCc1cc2ccccc2c(OCC[N+](C)(C)[C@@]2(Cc3ccc(OC4CCOCC4)nc3)CCOC(C(N)=O)[C@@H]2O)n1.

What is the InChIKey of 2-(3-butylisoquinolin-1-yl)oxyethyl-[(3R,4S)-2-carbamoyl-3-hydroxy-4-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]oxan-4-yl]-dimethylazanium?

The InChIKey is VQHDKRICTPNXQN-YNEQWVSNSA-O. The full InChI is InChI=1S/C34H46N4O6/c1-4-5-9-26-21-25-8-6-7-10-28(25)33(37-26)43-20-16-38(2,3)34(15-19-42-30(31(34)39)32(35)40)22-24-11-12-29(36-23-24)44-27-13-17-41-18-14-27/h6-8,10-12,21,23,27,30-31,39H,4-5,9,13-20,22H2,1-3H3,(H-,35,40)/p+1/t30?,31-,34+/m0/s1.

What are the key properties of 2-(3-butylisoquinolin-1-yl)oxyethyl-[(3R,4S)-2-carbamoyl-3-hydroxy-4-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]oxan-4-yl]-dimethylazanium?

2-(3-butylisoquinolin-1-yl)oxyethyl-[(3R,4S)-2-carbamoyl-3-hydroxy-4-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]oxan-4-yl]-dimethylazanium has a molecular weight of 607.77 g/mol, XLogP of 3.60, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-butylisoquinolin-1-yl)oxyethyl-[(3R,4S)-2-carbamoyl-3-hydroxy-4-[[6-(oxan-4-yloxy)-3-pyridinyl]methyl]oxan-4-yl]-dimethylazanium is sourced from PubChem (CID 121248751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).