7-benzoyl-2-aza-13-azoniaheptacyclo[16.5.2.14,8.02,13.015,24.021,25.012,26]hexacosa-1(23),4(26),5,7,9,11,13,15(24),16,18(25),21-undecaen-3-one

C31H19N2O2+ — CID 44654323

IUPAC7-benzoyl-2-aza-13-azoniaheptacyclo[16.5.2.14,8.02,13.015,24.021,25.012,26]hexacosa-1(23),4(26),5,7,9,11,13,15(24),16,18(25),21-undecaen-3-one
SMILESO=C(c1ccccc1)c1ccc2c(=O)n3c4ccc5c6c(ccc(c[n+]3c3cccc1c23)c64)CC5
InChIInChI=1S/C31H19N2O2/c34-30(20-5-2-1-3-6-20)23-14-15-24-29-22(23)7-4-8-25(29)32-17-21-12-11-18-9-10-19-13-16-26(28(21)27(18)19)33(32)31(24)35/h1-8,11-17H,9-10H2/q+1
InChIKeySBXKPIMLBLIWRO-UHFFFAOYSA-N
MW451.51 g/mol
LogP5.27
Rot. Bonds2

About 7-benzoyl-2-aza-13-azoniaheptacyclo[16.5.2.14,8.02,13.015,24.021,25.012,26]hexacosa-1(23),4(26),5,7,9,11,13,15(24),16,18(25),21-undecaen-3-one

7-benzoyl-2-aza-13-azoniaheptacyclo[16.5.2.14,8.02,13.015,24.021,25.012,26]hexacosa-1(23),4(26),5,7,9,11,13,15(24),16,18(25),21-undecaen-3-one (PubChem CID 44654323) has the molecular formula C31H19N2O2+ and a molecular weight of 451.51 g/mol. Its IUPAC name is 7-benzoyl-2-aza-13-azoniaheptacyclo[16.5.2.14,8.02,13.015,24.021,25.012,26]hexacosa-1(23),4(26),5,7,9,11,13,15(24),16,18(25),21-undecaen-3-one.

Molecular Properties

Compound Name7-benzoyl-2-aza-13-azoniaheptacyclo[16.5.2.14,8.02,13.015,24.021,25.012,26]hexacosa-1(23),4(26),5,7,9,11,13,15(24),16,18(25),21-undecaen-3-one
PubChem CID44654323
Molecular FormulaC31H19N2O2+
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC Name7-benzoyl-2-aza-13-azoniaheptacyclo[16.5.2.14,8.02,13.015,24.021,25.012,26]hexacosa-1(23),4(26),5,7,9,11,13,15(24),16,18(25),21-undecaen-3-one
SMILESO=C(c1ccccc1)c1ccc2c(=O)n3c4ccc5c6c(ccc(c[n+]3c3cccc1c23)c64)CC5
InChIInChI=1S/C31H19N2O2/c34-30(20-5-2-1-3-6-20)23-14-15-24-29-22(23)7-4-8-25(29)32-17-21-12-11-18-9-10-19-13-16-26(28(21)27(18)19)33(32)31(24)35/h1-8,11-17H,9-10H2/q+1
InChIKeySBXKPIMLBLIWRO-UHFFFAOYSA-N
XLogP5.27
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-benzoyl-2-aza-13-azoniaheptacyclo[16.5.2.14,8.02,13.015,24.021,25.012,26]hexacosa-1(23),4(26),5,7,9,11,13,15(24),16,18(25),21-undecaen-3-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-benzoyl-2-aza-13-azoniaheptacyclo[16.5.2.14,8.02,13.015,24.021,25.012,26]hexacosa-1(23),4(26),5,7,9,11,13,15(24),16,18(25),21-undecaen-3-one?
The IUPAC name of 7-benzoyl-2-aza-13-azoniaheptacyclo[16.5.2.14,8.02,13.015,24.021,25.012,26]hexacosa-1(23),4(26),5,7,9,11,13,15(24),16,18(25),21-undecaen-3-one (CID 44654323) is 7-benzoyl-2-aza-13-azoniaheptacyclo[16.5.2.14,8.02,13.015,24.021,25.012,26]hexacosa-1(23),4(26),5,7,9,11,13,15(24),16,18(25),21-undecaen-3-one.
What is the SMILES notation for 7-benzoyl-2-aza-13-azoniaheptacyclo[16.5.2.14,8.02,13.015,24.021,25.012,26]hexacosa-1(23),4(26),5,7,9,11,13,15(24),16,18(25),21-undecaen-3-one?
The canonical SMILES for 7-benzoyl-2-aza-13-azoniaheptacyclo[16.5.2.14,8.02,13.015,24.021,25.012,26]hexacosa-1(23),4(26),5,7,9,11,13,15(24),16,18(25),21-undecaen-3-one is O=C(c1ccccc1)c1ccc2c(=O)n3c4ccc5c6c(ccc(c[n+]3c3cccc1c23)c64)CC5.
What is the InChIKey of 7-benzoyl-2-aza-13-azoniaheptacyclo[16.5.2.14,8.02,13.015,24.021,25.012,26]hexacosa-1(23),4(26),5,7,9,11,13,15(24),16,18(25),21-undecaen-3-one?
The InChIKey is SBXKPIMLBLIWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N2O2/c34-30(20-5-2-1-3-6-20)23-14-15-24-29-22(23)7-4-8-25(29)32-17-21-12-11-18-9-10-19-13-16-26(28(21)27(18)19)33(32)31(24)35/h1-8,11-17H,9-10H2/q+1.
What are the key properties of 7-benzoyl-2-aza-13-azoniaheptacyclo[16.5.2.14,8.02,13.015,24.021,25.012,26]hexacosa-1(23),4(26),5,7,9,11,13,15(24),16,18(25),21-undecaen-3-one?
7-benzoyl-2-aza-13-azoniaheptacyclo[16.5.2.14,8.02,13.015,24.021,25.012,26]hexacosa-1(23),4(26),5,7,9,11,13,15(24),16,18(25),21-undecaen-3-one has a molecular weight of 451.51 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzoyl-2-aza-13-azoniaheptacyclo[16.5.2.14,8.02,13.015,24.021,25.012,26]hexacosa-1(23),4(26),5,7,9,11,13,15(24),16,18(25),21-undecaen-3-one is sourced from PubChem (CID 44654323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).