methyl 4-(2-phenylethyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride

C23H20ClN3O2 — CID 118737034

IUPACmethyl 4-(2-phenylethyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride
SMILESCOC(=O)c1cc2c3ccccc3[nH]c2c2c[n+](CCc3ccccc3)cn12.[Cl-]
InChIInChI=1S/C23H19N3O2.ClH/c1-28-23(27)20-13-18-17-9-5-6-10-19(17)24-22(18)21-14-25(15-26(20)21)12-11-16-7-3-2-4-8-16;/h2-10,13-15H,11-12H2,1H3;1H
InChIKeyXQWSQKIPZDILPE-UHFFFAOYSA-N
MW405.89 g/mol
LogP0.89
Rot. Bonds4

About methyl 4-(2-phenylethyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride

methyl 4-(2-phenylethyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride (PubChem CID 118737034) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is methyl 4-(2-phenylethyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride.

Molecular Properties

Compound Namemethyl 4-(2-phenylethyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride
PubChem CID118737034
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Namemethyl 4-(2-phenylethyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride
SMILESCOC(=O)c1cc2c3ccccc3[nH]c2c2c[n+](CCc3ccccc3)cn12.[Cl-]
InChIInChI=1S/C23H19N3O2.ClH/c1-28-23(27)20-13-18-17-9-5-6-10-19(17)24-22(18)21-14-25(15-26(20)21)12-11-16-7-3-2-4-8-16;/h2-10,13-15H,11-12H2,1H3;1H
InChIKeyXQWSQKIPZDILPE-UHFFFAOYSA-N
XLogP0.89
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-(2-phenylethyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-phenylethyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride?
The IUPAC name of methyl 4-(2-phenylethyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride (CID 118737034) is methyl 4-(2-phenylethyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride.
What is the SMILES notation for methyl 4-(2-phenylethyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride?
The canonical SMILES for methyl 4-(2-phenylethyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride is COC(=O)c1cc2c3ccccc3[nH]c2c2c[n+](CCc3ccccc3)cn12.[Cl-].
What is the InChIKey of methyl 4-(2-phenylethyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride?
The InChIKey is XQWSQKIPZDILPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2.ClH/c1-28-23(27)20-13-18-17-9-5-6-10-19(17)24-22(18)21-14-25(15-26(20)21)12-11-16-7-3-2-4-8-16;/h2-10,13-15H,11-12H2,1H3;1H.
What are the key properties of methyl 4-(2-phenylethyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride?
methyl 4-(2-phenylethyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride has a molecular weight of 405.89 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-phenylethyl)-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate chloride is sourced from PubChem (CID 118737034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).