triethyl-[2-[2-[2-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium

C34H60NO6+ — CID 122180223

About triethyl-[2-[2-[2-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium

triethyl-[2-[2-[2-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium (PubChem CID 122180223) has the molecular formula C34H60NO6+ and a molecular weight of 578.86 g/mol. Its IUPAC name is triethyl-[2-[2-[2-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium.

Molecular Properties

• Compound Name: triethyl-[2-[2-[2-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium
• PubChem CID: 122180223
• Molecular Formula: C34H60NO6+
• Molecular Weight: 578.86 g/mol
• Exact Mass: 578.44
• IUPAC Name: triethyl-[2-[2-[2-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium
• SMILES: CC[N+](CC)(CC)CCOCCOCCOCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)CC4=O
• InChI: InChI=1S/C34H60NO6/c1-7-35(8-2,9-3)17-18-38-19-20-39-21-22-40-23-24-41-30(37)33(6)14-10-13-32(5)27(33)12-16-34-25-29(36)31(4,26-34)15-11-28(32)34/h27-28H,7-26H2,1-6H3/q+1/t27-,28-,31-,32+,33+,34-/m0/s1
• InChIKey: DNJLDXOOAJHLGN-IPWJYROCSA-N
• XLogP: 5.83
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.86
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-[2-[2-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium?

The IUPAC name of triethyl-[2-[2-[2-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium (CID 122180223) is triethyl-[2-[2-[2-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium.

What is the SMILES notation for triethyl-[2-[2-[2-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium?

The canonical SMILES for triethyl-[2-[2-[2-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium is CC[N+](CC)(CC)CCOCCOCCOCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)CC4=O.

What is the InChIKey of triethyl-[2-[2-[2-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium?

The InChIKey is DNJLDXOOAJHLGN-IPWJYROCSA-N. The full InChI is InChI=1S/C34H60NO6/c1-7-35(8-2,9-3)17-18-38-19-20-39-21-22-40-23-24-41-30(37)33(6)14-10-13-32(5)27(33)12-16-34-25-29(36)31(4,26-34)15-11-28(32)34/h27-28H,7-26H2,1-6H3/q+1/t27-,28-,31-,32+,33+,34-/m0/s1.

What are the key properties of triethyl-[2-[2-[2-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium?

triethyl-[2-[2-[2-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium has a molecular weight of 578.86 g/mol, XLogP of 5.83, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl-[2-[2-[2-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium is sourced from PubChem (CID 122180223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).