benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide

C31H46BrNO3 — CID 90667346

About benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide

benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide (PubChem CID 90667346) has the molecular formula C31H46BrNO3 and a molecular weight of 560.62 g/mol. Its IUPAC name is benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide.

Molecular Properties

• Compound Name: benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide
• PubChem CID: 90667346
• Molecular Formula: C31H46BrNO3
• Molecular Weight: 560.62 g/mol
• Exact Mass: 559.27
• IUPAC Name: benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide
• SMILES: C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCC[N+](C)(C)Cc3ccccc3)(CC1=O)C2.[Br-]
• InChI: InChI=1S/C31H46NO3.BrH/c1-28-16-12-25-29(2)14-9-15-30(3,24(29)13-17-31(25,22-28)20-26(28)33)27(34)35-19-18-32(4,5)21-23-10-7-6-8-11-23;/h6-8,10-11,24-25H,9,12-22H2,1-5H3;1H/q+1;/p-1/t24-,25-,28-,29+,30+,31-;/m0./s1
• InChIKey: AYGAVXJDEXPGHJ-DBIONIRXSA-M
• XLogP: 3.18
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide?

The IUPAC name of benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide (CID 90667346) is benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide.

What is the SMILES notation for benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide?

The canonical SMILES for benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide is C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCC[N+](C)(C)Cc3ccccc3)(CC1=O)C2.[Br-].

What is the InChIKey of benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide?

The InChIKey is AYGAVXJDEXPGHJ-DBIONIRXSA-M. The full InChI is InChI=1S/C31H46NO3.BrH/c1-28-16-12-25-29(2)14-9-15-30(3,24(29)13-17-31(25,22-28)20-26(28)33)27(34)35-19-18-32(4,5)21-23-10-7-6-8-11-23;/h6-8,10-11,24-25H,9,12-22H2,1-5H3;1H/q+1;/p-1/t24-,25-,28-,29+,30+,31-;/m0./s1.

What are the key properties of benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide?

benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide has a molecular weight of 560.62 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide is sourced from PubChem (CID 90667346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).