2-(dimethylamino)ethyl-[2-[[(1R,4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethylazanium

C38H67N2O3+ — CID 142268940

About 2-(dimethylamino)ethyl-[2-[[(1R,4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethylazanium

2-(dimethylamino)ethyl-[2-[[(1R,4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethylazanium (PubChem CID 142268940) has the molecular formula C38H67N2O3+ and a molecular weight of 599.97 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl-[2-[[(1R,4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl-[2-[[(1R,4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethylazanium
• PubChem CID: 142268940
• Molecular Formula: C38H67N2O3+
• Molecular Weight: 599.97 g/mol
• Exact Mass: 599.51
• IUPAC Name: 2-(dimethylamino)ethyl-[2-[[(1R,4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethylazanium
• SMILES: CN(C)CC[N+](C)(C)CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4C5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C38H67N2O3/c1-33(2)18-20-38-21-19-36(6)26(31(38)32(33)42-25-38)12-13-28-35(5)16-15-29(34(3,4)27(35)14-17-37(28,36)7)43-30(41)24-40(10,11)23-22-39(8)9/h26-29,31-32H,12-25H2,1-11H3/q+1/t26?,27?,28?,29-,31?,32?,35-,36+,37+,38+/m0/s1
• InChIKey: KBEGFJDBHWWQPF-WFSURSGESA-N
• XLogP: 7.43
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.97
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
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-(dimethylamino)ethyl-[2-[[(1R,4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethylazanium?

The IUPAC name of 2-(dimethylamino)ethyl-[2-[[(1R,4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethylazanium (CID 142268940) is 2-(dimethylamino)ethyl-[2-[[(1R,4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethylazanium.

What is the SMILES notation for 2-(dimethylamino)ethyl-[2-[[(1R,4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethylazanium?

The canonical SMILES for 2-(dimethylamino)ethyl-[2-[[(1R,4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethylazanium is CN(C)CC[N+](C)(C)CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4C5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C.

What is the InChIKey of 2-(dimethylamino)ethyl-[2-[[(1R,4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethylazanium?

The InChIKey is KBEGFJDBHWWQPF-WFSURSGESA-N. The full InChI is InChI=1S/C38H67N2O3/c1-33(2)18-20-38-21-19-36(6)26(31(38)32(33)42-25-38)12-13-28-35(5)16-15-29(34(3,4)27(35)14-17-37(28,36)7)43-30(41)24-40(10,11)23-22-39(8)9/h26-29,31-32H,12-25H2,1-11H3/q+1/t26?,27?,28?,29-,31?,32?,35-,36+,37+,38+/m0/s1.

What are the key properties of 2-(dimethylamino)ethyl-[2-[[(1R,4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethylazanium?

2-(dimethylamino)ethyl-[2-[[(1R,4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethylazanium has a molecular weight of 599.97 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl-[2-[[(1R,4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 142268940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).