methyl 4-phenyl-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

C21H16ClN3O2 — CID 118737002

IUPACmethyl 4-phenyl-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(-c3ccccc3)c[n+]12.[Cl-]
InChIInChI=1S/C21H15N3O2.ClH/c1-26-21(25)18-11-16-15-9-5-6-10-17(15)22-20(16)19-12-23(13-24(18)19)14-7-3-2-4-8-14;/h2-13H,1H3;1H
InChIKeyPTEVZWHYYGZWCO-UHFFFAOYSA-N
MW377.83 g/mol
LogP0.64
Rot. Bonds2

About methyl 4-phenyl-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-phenyl-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 118737002) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is methyl 4-phenyl-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-phenyl-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 CID118737002
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Namemethyl 4-phenyl-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(-c3ccccc3)c[n+]12.[Cl-]
InChIInChI=1S/C21H15N3O2.ClH/c1-26-21(25)18-11-16-15-9-5-6-10-17(15)22-20(16)19-12-23(13-24(18)19)14-7-3-2-4-8-14;/h2-13H,1H3;1H
InChIKeyPTEVZWHYYGZWCO-UHFFFAOYSA-N
XLogP0.64
TPSA51.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-phenyl-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-phenyl-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-phenyl-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 118737002) is methyl 4-phenyl-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-phenyl-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-phenyl-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(-c3ccccc3)c[n+]12.[Cl-].
What is the InChIKey of methyl 4-phenyl-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 PTEVZWHYYGZWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2.ClH/c1-26-21(25)18-11-16-15-9-5-6-10-17(15)22-20(16)19-12-23(13-24(18)19)14-7-3-2-4-8-14;/h2-13H,1H3;1H.
What are the key properties of methyl 4-phenyl-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-phenyl-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 377.83 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-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 118737002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).