[2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium;methane;bromide

C36H64BrNO4 — CID 158460455

About [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium;methane;bromide

[2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium;methane;bromide (PubChem CID 158460455) has the molecular formula C36H64BrNO4 and a molecular weight of 654.82 g/mol. Its IUPAC name is [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium;methane;bromide.

Molecular Properties

• Compound Name: [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium;methane;bromide
• PubChem CID: 158460455
• Molecular Formula: C36H64BrNO4
• Molecular Weight: 654.82 g/mol
• Exact Mass: 653.40
• IUPAC Name: [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium;methane;bromide
• SMILES: C.CC1(C)CC[C@]23CC[C@]4(C)C(CCC5[C@@]6(C)CC[C@H](OC(=O)C[N+](C)(C)CCO)C(C)(C)C6CC[C@]54C)C2[C@H]1O3.[Br-]
• InChI: InChI=1S/C35H60NO4.CH4.BrH/c1-30(2)16-18-35-19-17-33(6)23(28(35)29(30)40-35)10-11-25-32(5)14-13-26(39-27(38)22-36(8,9)20-21-37)31(3,4)24(32)12-15-34(25,33)7;;/h23-26,28-29,37H,10-22H2,1-9H3;1H4;1H/q+1;;/p-1/t23?,24?,25?,26-,28?,29+,32-,33+,34+,35-;;/m0../s1
• InChIKey: NDYCLPLGUJLZRU-OASIOVDVSA-M
• XLogP: 4.25
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.82
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium;methane;bromide?

The IUPAC name of [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium;methane;bromide (CID 158460455) is [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium;methane;bromide.

What is the SMILES notation for [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium;methane;bromide?

The canonical SMILES for [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium;methane;bromide is C.CC1(C)CC[C@]23CC[C@]4(C)C(CCC5[C@@]6(C)CC[C@H](OC(=O)C[N+](C)(C)CCO)C(C)(C)C6CC[C@]54C)C2[C@H]1O3.[Br-].

What is the InChIKey of [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium;methane;bromide?

The InChIKey is NDYCLPLGUJLZRU-OASIOVDVSA-M. The full InChI is InChI=1S/C35H60NO4.CH4.BrH/c1-30(2)16-18-35-19-17-33(6)23(28(35)29(30)40-35)10-11-25-32(5)14-13-26(39-27(38)22-36(8,9)20-21-37)31(3,4)24(32)12-15-34(25,33)7;;/h23-26,28-29,37H,10-22H2,1-9H3;1H4;1H/q+1;;/p-1/t23?,24?,25?,26-,28?,29+,32-,33+,34+,35-;;/m0../s1.

What are the key properties of [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium;methane;bromide?

[2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium;methane;bromide has a molecular weight of 654.82 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1R,4R,5R,10S,13R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxahexacyclo[17.3.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-2-oxoethyl]-(2-hydroxyethyl)-dimethylazanium;methane;bromide is sourced from PubChem (CID 158460455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).