methyl 4-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate chloride

C21H15Cl2N3O2 — CID 118737004

IUPACmethyl 4-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate chloride
SMILESCOC(=O)c1cc2c3ccccc3[nH]c2c2cn(-c3ccc(Cl)cc3)c[n+]12.[Cl-]
InChIInChI=1S/C21H14ClN3O2.ClH/c1-27-21(26)18-10-16-15-4-2-3-5-17(15)23-20(16)19-11-24(12-25(18)19)14-8-6-13(22)7-9-14;/h2-12H,1H3;1H
InChIKeyLLFXIJDHSJUIIN-UHFFFAOYSA-N
MW412.28 g/mol
LogP1.29
Rot. Bonds2

About methyl 4-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate chloride

methyl 4-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate chloride (PubChem CID 118737004) has the molecular formula C21H15Cl2N3O2 and a molecular weight of 412.28 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate chloride.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate chloride
PubChem CID118737004
Molecular FormulaC21H15Cl2N3O2
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Namemethyl 4-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate chloride
SMILESCOC(=O)c1cc2c3ccccc3[nH]c2c2cn(-c3ccc(Cl)cc3)c[n+]12.[Cl-]
InChIInChI=1S/C21H14ClN3O2.ClH/c1-27-21(26)18-10-16-15-4-2-3-5-17(15)23-20(16)19-11-24(12-25(18)19)14-8-6-13(22)7-9-14;/h2-12H,1H3;1H
InChIKeyLLFXIJDHSJUIIN-UHFFFAOYSA-N
XLogP1.29
TPSA51.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate chloride?
The IUPAC name of methyl 4-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate chloride (CID 118737004) is methyl 4-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate chloride.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate chloride?
The canonical SMILES for methyl 4-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate chloride is COC(=O)c1cc2c3ccccc3[nH]c2c2cn(-c3ccc(Cl)cc3)c[n+]12.[Cl-].
What is the InChIKey of methyl 4-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate chloride?
The InChIKey is LLFXIJDHSJUIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O2.ClH/c1-27-21(26)18-10-16-15-4-2-3-5-17(15)23-20(16)19-11-24(12-25(18)19)14-8-6-13(22)7-9-14;/h2-12H,1H3;1H.
What are the key properties of methyl 4-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate chloride?
methyl 4-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate chloride has a molecular weight of 412.28 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate chloride is sourced from PubChem (CID 118737004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).