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

C23H20N3O2+ — CID 118737033

IUPACmethyl 4-[(4-methylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3[nH]c2c2c[n+](Cc3ccc(C)cc3)cn12
InChIInChI=1S/C23H19N3O2/c1-15-7-9-16(10-8-15)12-25-13-21-22-18(17-5-3-4-6-19(17)24-22)11-20(23(27)28-2)26(21)14-25/h3-11,13-14H,12H2,1-2H3/p+1
InChIKeyKEENENHAYJJWCH-UHFFFAOYSA-O
MW370.43 g/mol
LogP4.00
Rot. Bonds3

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

methyl 4-[(4-methylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate (PubChem CID 118737033) has the molecular formula C23H20N3O2+ and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 4-[(4-methylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-methylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate
PubChem CID118737033
Molecular FormulaC23H20N3O2+
Molecular Weight370.43 g/mol
Exact Mass370.16
IUPAC Namemethyl 4-[(4-methylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3[nH]c2c2c[n+](Cc3ccc(C)cc3)cn12
InChIInChI=1S/C23H19N3O2/c1-15-7-9-16(10-8-15)12-25-13-21-22-18(17-5-3-4-6-19(17)24-22)11-20(23(27)28-2)26(21)14-25/h3-11,13-14H,12H2,1-2H3/p+1
InChIKeyKEENENHAYJJWCH-UHFFFAOYSA-O
XLogP4.00
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.00
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-methylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate?
The IUPAC name of methyl 4-[(4-methylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate (CID 118737033) is methyl 4-[(4-methylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate.
What is the SMILES notation for methyl 4-[(4-methylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate?
The canonical SMILES for methyl 4-[(4-methylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate is COC(=O)c1cc2c3ccccc3[nH]c2c2c[n+](Cc3ccc(C)cc3)cn12.
What is the InChIKey of methyl 4-[(4-methylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate?
The InChIKey is KEENENHAYJJWCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19N3O2/c1-15-7-9-16(10-8-15)12-25-13-21-22-18(17-5-3-4-6-19(17)24-22)11-20(23(27)28-2)26(21)14-25/h3-11,13-14H,12H2,1-2H3/p+1.
What are the key properties of methyl 4-[(4-methylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate?
methyl 4-[(4-methylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methylphenyl)methyl]-6,16-diaza-4-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene-7-carboxylate is sourced from PubChem (CID 118737033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).