1,5,5,7,7,11-hexamethylbenzo[d][2]benzazepin-6-ium 6-oxide

C20H24NO+ — CID 101002185

IUPAC1,5,5,7,7,11-hexamethylbenzo[d][2]benzazepin-6-ium 6-oxide
SMILESCc1cccc2c1-c1c(C)cccc1C(C)(C)[N+](=O)C2(C)C
InChIInChI=1S/C20H24NO/c1-13-9-7-11-15-17(13)18-14(2)10-8-12-16(18)20(5,6)21(22)19(15,3)4/h7-12H,1-6H3/q+1
InChIKeyRXHKUXKXXAXOAT-UHFFFAOYSA-N
MW294.42 g/mol
LogP5.23
Rot. Bonds

About 1,5,5,7,7,11-hexamethylbenzo[d][2]benzazepin-6-ium 6-oxide

1,5,5,7,7,11-hexamethylbenzo[d][2]benzazepin-6-ium 6-oxide (PubChem CID 101002185) has the molecular formula C20H24NO+ and a molecular weight of 294.42 g/mol. Its IUPAC name is 1,5,5,7,7,11-hexamethylbenzo[d][2]benzazepin-6-ium 6-oxide.

Molecular Properties

Compound Name1,5,5,7,7,11-hexamethylbenzo[d][2]benzazepin-6-ium 6-oxide
PubChem CID101002185
Molecular FormulaC20H24NO+
Molecular Weight294.42 g/mol
Exact Mass294.19
IUPAC Name1,5,5,7,7,11-hexamethylbenzo[d][2]benzazepin-6-ium 6-oxide
SMILESCc1cccc2c1-c1c(C)cccc1C(C)(C)[N+](=O)C2(C)C
InChIInChI=1S/C20H24NO/c1-13-9-7-11-15-17(13)18-14(2)10-8-12-16(18)20(5,6)21(22)19(15,3)4/h7-12H,1-6H3/q+1
InChIKeyRXHKUXKXXAXOAT-UHFFFAOYSA-N
XLogP5.23
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.42
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5,5,7,7,11-hexamethylbenzo[d][2]benzazepin-6-ium 6-oxide?
The IUPAC name of 1,5,5,7,7,11-hexamethylbenzo[d][2]benzazepin-6-ium 6-oxide (CID 101002185) is 1,5,5,7,7,11-hexamethylbenzo[d][2]benzazepin-6-ium 6-oxide.
What is the SMILES notation for 1,5,5,7,7,11-hexamethylbenzo[d][2]benzazepin-6-ium 6-oxide?
The canonical SMILES for 1,5,5,7,7,11-hexamethylbenzo[d][2]benzazepin-6-ium 6-oxide is Cc1cccc2c1-c1c(C)cccc1C(C)(C)[N+](=O)C2(C)C.
What is the InChIKey of 1,5,5,7,7,11-hexamethylbenzo[d][2]benzazepin-6-ium 6-oxide?
The InChIKey is RXHKUXKXXAXOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO/c1-13-9-7-11-15-17(13)18-14(2)10-8-12-16(18)20(5,6)21(22)19(15,3)4/h7-12H,1-6H3/q+1.
What are the key properties of 1,5,5,7,7,11-hexamethylbenzo[d][2]benzazepin-6-ium 6-oxide?
1,5,5,7,7,11-hexamethylbenzo[d][2]benzazepin-6-ium 6-oxide has a molecular weight of 294.42 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5,7,7,11-hexamethylbenzo[d][2]benzazepin-6-ium 6-oxide is sourced from PubChem (CID 101002185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).