16-amino-14-(4-methylphenyl)-4,8-dioxa-17-azoniatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12(17),13,15-hexaene-15-carbonitrile

C24H22N3O2+ — CID 7646770

IUPAC16-amino-14-(4-methylphenyl)-4,8-dioxa-17-azoniatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12(17),13,15-hexaene-15-carbonitrile
SMILESCc1ccc(-c2cc3[n+](c(N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc1
InChIInChI=1S/C24H21N3O2/c1-15-3-5-16(6-4-15)18-12-21-19-13-23-22(28-9-2-10-29-23)11-17(19)7-8-27(21)24(26)20(18)14-25/h3-6,11-13,26H,2,7-10H2,1H3/p+1
InChIKeyXCFCCNKGCZOUDL-UHFFFAOYSA-O
MW384.46 g/mol
LogP3.79
Rot. Bonds1

About 16-amino-14-(4-methylphenyl)-4,8-dioxa-17-azoniatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12(17),13,15-hexaene-15-carbonitrile

16-amino-14-(4-methylphenyl)-4,8-dioxa-17-azoniatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12(17),13,15-hexaene-15-carbonitrile (PubChem CID 7646770) has the molecular formula C24H22N3O2+ and a molecular weight of 384.46 g/mol. Its IUPAC name is 16-amino-14-(4-methylphenyl)-4,8-dioxa-17-azoniatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12(17),13,15-hexaene-15-carbonitrile.

Molecular Properties

Compound Name16-amino-14-(4-methylphenyl)-4,8-dioxa-17-azoniatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12(17),13,15-hexaene-15-carbonitrile
PubChem CID7646770
Molecular FormulaC24H22N3O2+
Molecular Weight384.46 g/mol
Exact Mass384.17
IUPAC Name16-amino-14-(4-methylphenyl)-4,8-dioxa-17-azoniatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12(17),13,15-hexaene-15-carbonitrile
SMILESCc1ccc(-c2cc3[n+](c(N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc1
InChIInChI=1S/C24H21N3O2/c1-15-3-5-16(6-4-15)18-12-21-19-13-23-22(28-9-2-10-29-23)11-17(19)7-8-27(21)24(26)20(18)14-25/h3-6,11-13,26H,2,7-10H2,1H3/p+1
InChIKeyXCFCCNKGCZOUDL-UHFFFAOYSA-O
XLogP3.79
TPSA72.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-amino-14-(4-methylphenyl)-4,8-dioxa-17-azoniatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12(17),13,15-hexaene-15-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-amino-14-(4-methylphenyl)-4,8-dioxa-17-azoniatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12(17),13,15-hexaene-15-carbonitrile?
The IUPAC name of 16-amino-14-(4-methylphenyl)-4,8-dioxa-17-azoniatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12(17),13,15-hexaene-15-carbonitrile (CID 7646770) is 16-amino-14-(4-methylphenyl)-4,8-dioxa-17-azoniatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12(17),13,15-hexaene-15-carbonitrile.
What is the SMILES notation for 16-amino-14-(4-methylphenyl)-4,8-dioxa-17-azoniatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12(17),13,15-hexaene-15-carbonitrile?
The canonical SMILES for 16-amino-14-(4-methylphenyl)-4,8-dioxa-17-azoniatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12(17),13,15-hexaene-15-carbonitrile is Cc1ccc(-c2cc3[n+](c(N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc1.
What is the InChIKey of 16-amino-14-(4-methylphenyl)-4,8-dioxa-17-azoniatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12(17),13,15-hexaene-15-carbonitrile?
The InChIKey is XCFCCNKGCZOUDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21N3O2/c1-15-3-5-16(6-4-15)18-12-21-19-13-23-22(28-9-2-10-29-23)11-17(19)7-8-27(21)24(26)20(18)14-25/h3-6,11-13,26H,2,7-10H2,1H3/p+1.
What are the key properties of 16-amino-14-(4-methylphenyl)-4,8-dioxa-17-azoniatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12(17),13,15-hexaene-15-carbonitrile?
16-amino-14-(4-methylphenyl)-4,8-dioxa-17-azoniatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12(17),13,15-hexaene-15-carbonitrile has a molecular weight of 384.46 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-amino-14-(4-methylphenyl)-4,8-dioxa-17-azoniatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12(17),13,15-hexaene-15-carbonitrile is sourced from PubChem (CID 7646770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).