methyl 4-(3-bromophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate

C21H15BrN3O2+ — CID 118737013

IUPACmethyl 4-(3-bromophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3[nH]c2c2cn(-c3cccc(Br)c3)c[n+]12
InChIInChI=1S/C21H14BrN3O2/c1-27-21(26)18-10-16-15-7-2-3-8-17(15)23-20(16)19-11-24(12-25(18)19)14-6-4-5-13(22)9-14/h2-12H,1H3/p+1
InChIKeyBQWIKPQEPYBIBS-UHFFFAOYSA-O
MW421.27 g/mol
LogP4.40
Rot. Bonds2

About methyl 4-(3-bromophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate

methyl 4-(3-bromophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate (PubChem CID 118737013) has the molecular formula C21H15BrN3O2+ and a molecular weight of 421.27 g/mol. Its IUPAC name is methyl 4-(3-bromophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-bromophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate
PubChem CID118737013
Molecular FormulaC21H15BrN3O2+
Molecular Weight421.27 g/mol
Exact Mass420.03
IUPAC Namemethyl 4-(3-bromophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3[nH]c2c2cn(-c3cccc(Br)c3)c[n+]12
InChIInChI=1S/C21H14BrN3O2/c1-27-21(26)18-10-16-15-7-2-3-8-17(15)23-20(16)19-11-24(12-25(18)19)14-6-4-5-13(22)9-14/h2-12H,1H3/p+1
InChIKeyBQWIKPQEPYBIBS-UHFFFAOYSA-O
XLogP4.40
TPSA51.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(3-bromophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate?
The IUPAC name of methyl 4-(3-bromophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate (CID 118737013) is methyl 4-(3-bromophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate.
What is the SMILES notation for methyl 4-(3-bromophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate?
The canonical SMILES for methyl 4-(3-bromophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate is COC(=O)c1cc2c3ccccc3[nH]c2c2cn(-c3cccc(Br)c3)c[n+]12.
What is the InChIKey of methyl 4-(3-bromophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate?
The InChIKey is BQWIKPQEPYBIBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H14BrN3O2/c1-27-21(26)18-10-16-15-7-2-3-8-17(15)23-20(16)19-11-24(12-25(18)19)14-6-4-5-13(22)9-14/h2-12H,1H3/p+1.
What are the key properties of methyl 4-(3-bromophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate?
methyl 4-(3-bromophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate has a molecular weight of 421.27 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene-7-carboxylate is sourced from PubChem (CID 118737013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).