[(2S)-3-[(5S)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-hydroxypropyl]-diethylazanium

C27H43N3O+2 — CID 6569311

About [(2S)-3-[(5S)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-hydroxypropyl]-diethylazanium

[(2S)-3-[(5S)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-hydroxypropyl]-diethylazanium (PubChem CID 6569311) has the molecular formula C27H43N3O+2 and a molecular weight of 425.66 g/mol. Its IUPAC name is [(2S)-3-[(5S)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-hydroxypropyl]-diethylazanium.

Molecular Properties

• Compound Name: [(2S)-3-[(5S)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-hydroxypropyl]-diethylazanium
• PubChem CID: 6569311
• Molecular Formula: C27H43N3O+2
• Molecular Weight: 425.66 g/mol
• Exact Mass: 425.34
• IUPAC Name: [(2S)-3-[(5S)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-hydroxypropyl]-diethylazanium
• SMILES: CC[NH+](CC)C[C@H](O)C[NH+]1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31
• InChI: InChI=1S/C27H41N3O/c1-3-28(4-2)18-22(31)19-29-15-16-30-25-14-13-21(20-9-6-5-7-10-20)17-24(25)23-11-8-12-26(29)27(23)30/h13-14,17,20,22,26,31H,3-12,15-16,18-19H2,1-2H3/p+2/t22-,26-/m0/s1
• InChIKey: SZZYEQZKCICRNH-NVQXNPDNSA-P
• XLogP: 2.25
• TPSA: 34.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.66
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(5S)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-hydroxypropyl]-diethylazanium?

The IUPAC name of [(2S)-3-[(5S)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-hydroxypropyl]-diethylazanium (CID 6569311) is [(2S)-3-[(5S)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-hydroxypropyl]-diethylazanium.

What is the SMILES notation for [(2S)-3-[(5S)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-hydroxypropyl]-diethylazanium?

The canonical SMILES for [(2S)-3-[(5S)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-hydroxypropyl]-diethylazanium is CC[NH+](CC)C[C@H](O)C[NH+]1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31.

What is the InChIKey of [(2S)-3-[(5S)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-hydroxypropyl]-diethylazanium?

The InChIKey is SZZYEQZKCICRNH-NVQXNPDNSA-P. The full InChI is InChI=1S/C27H41N3O/c1-3-28(4-2)18-22(31)19-29-15-16-30-25-14-13-21(20-9-6-5-7-10-20)17-24(25)23-11-8-12-26(29)27(23)30/h13-14,17,20,22,26,31H,3-12,15-16,18-19H2,1-2H3/p+2/t22-,26-/m0/s1.

What are the key properties of [(2S)-3-[(5S)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-hydroxypropyl]-diethylazanium?

[(2S)-3-[(5S)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-hydroxypropyl]-diethylazanium has a molecular weight of 425.66 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(5S)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-hydroxypropyl]-diethylazanium is sourced from PubChem (CID 6569311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).