diethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium

C22H35N3O+2 — CID 11861198

IUPACdiethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium
SMILESCC[NH+](CC)C[C@@H](O)C[NH+]1CCn2c3c(c4cc(C)ccc42)CCC[C@@H]31
InChIInChI=1S/C22H33N3O/c1-4-23(5-2)14-17(26)15-24-11-12-25-20-10-9-16(3)13-19(20)18-7-6-8-21(24)22(18)25/h9-10,13,17,21,26H,4-8,11-12,14-15H2,1-3H3/p+2/t17-,21+/m1/s1
InChIKeyNHQPDZJOVULUOU-UTKZUKDTSA-P
MW357.54 g/mol
LogP0.51
Rot. Bonds6

About diethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium

diethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium (PubChem CID 11861198) has the molecular formula C22H35N3O+2 and a molecular weight of 357.54 g/mol. Its IUPAC name is diethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium.

Molecular Properties

Compound Namediethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium
PubChem CID11861198
Molecular FormulaC22H35N3O+2
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Namediethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium
SMILESCC[NH+](CC)C[C@@H](O)C[NH+]1CCn2c3c(c4cc(C)ccc42)CCC[C@@H]31
InChIInChI=1S/C22H33N3O/c1-4-23(5-2)14-17(26)15-24-11-12-25-20-10-9-16(3)13-19(20)18-7-6-8-21(24)22(18)25/h9-10,13,17,21,26H,4-8,11-12,14-15H2,1-3H3/p+2/t17-,21+/m1/s1
InChIKeyNHQPDZJOVULUOU-UTKZUKDTSA-P
XLogP0.51
TPSA34.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium?
The IUPAC name of diethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium (CID 11861198) is diethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium.
What is the SMILES notation for diethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium?
The canonical SMILES for diethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium is CC[NH+](CC)C[C@@H](O)C[NH+]1CCn2c3c(c4cc(C)ccc42)CCC[C@@H]31.
What is the InChIKey of diethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium?
The InChIKey is NHQPDZJOVULUOU-UTKZUKDTSA-P. The full InChI is InChI=1S/C22H33N3O/c1-4-23(5-2)14-17(26)15-24-11-12-25-20-10-9-16(3)13-19(20)18-7-6-8-21(24)22(18)25/h9-10,13,17,21,26H,4-8,11-12,14-15H2,1-3H3/p+2/t17-,21+/m1/s1.
What are the key properties of diethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium?
diethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium has a molecular weight of 357.54 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium is sourced from PubChem (CID 11861198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).