(9S)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene

C18H13Br3N3O+ — CID 135085156

About (9S)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene

(9S)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene (PubChem CID 135085156) has the molecular formula C18H13Br3N3O+ and a molecular weight of 527.03 g/mol. Its IUPAC name is (9S)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene.

Molecular Properties

• Compound Name: (9S)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
• PubChem CID: 135085156
• Molecular Formula: C18H13Br3N3O+
• Molecular Weight: 527.03 g/mol
• Exact Mass: 523.86
• IUPAC Name: (9S)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
• SMILES: Brc1cc(Br)c(-n2c[n+]3c(n2)CO[C@H]2Cc4ccccc4C23)c(Br)c1
• InChI: InChI=1S/C18H13Br3N3O/c19-11-6-13(20)18(14(21)7-11)24-9-23-16(22-24)8-25-15-5-10-3-1-2-4-12(10)17(15)23/h1-4,6-7,9,15,17H,5,8H2/q+1/t15-,17?/m0/s1
• InChIKey: QTUGLODSWNHFPF-MYJWUSKBSA-N
• XLogP: 4.49
• TPSA: 30.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.03
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?

The IUPAC name of (9S)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene (CID 135085156) is (9S)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene.

What is the SMILES notation for (9S)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?

The canonical SMILES for (9S)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene is Brc1cc(Br)c(-n2c[n+]3c(n2)CO[C@H]2Cc4ccccc4C23)c(Br)c1.

What is the InChIKey of (9S)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?

The InChIKey is QTUGLODSWNHFPF-MYJWUSKBSA-N. The full InChI is InChI=1S/C18H13Br3N3O/c19-11-6-13(20)18(14(21)7-11)24-9-23-16(22-24)8-25-15-5-10-3-1-2-4-12(10)17(15)23/h1-4,6-7,9,15,17H,5,8H2/q+1/t15-,17?/m0/s1.

What are the key properties of (9S)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?

(9S)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene has a molecular weight of 527.03 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-(2,4,6-tribromophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene is sourced from PubChem (CID 135085156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).