(5Z)-4,4-dimethyl-6-phenyl-1,3-dihydro-1,4,5-benzotriazocin-4-ium-2-one

C17H18N3O+ — CID 12534713

IUPAC(5Z)-4,4-dimethyl-6-phenyl-1,3-dihydro-1,4,5-benzotriazocin-4-ium-2-one
SMILESC[N+]1(C)CC(=O)Nc2ccccc2/C(c2ccccc2)=N\1
InChIInChI=1S/C17H17N3O/c1-20(2)12-16(21)18-15-11-7-6-10-14(15)17(19-20)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3/p+1
InChIKeySAMUMFMNEHULQA-UHFFFAOYSA-O
MW280.35 g/mol
LogP2.47
Rot. Bonds1

About (5Z)-4,4-dimethyl-6-phenyl-1,3-dihydro-1,4,5-benzotriazocin-4-ium-2-one

(5Z)-4,4-dimethyl-6-phenyl-1,3-dihydro-1,4,5-benzotriazocin-4-ium-2-one (PubChem CID 12534713) has the molecular formula C17H18N3O+ and a molecular weight of 280.35 g/mol. Its IUPAC name is (5Z)-4,4-dimethyl-6-phenyl-1,3-dihydro-1,4,5-benzotriazocin-4-ium-2-one.

Molecular Properties

Compound Name(5Z)-4,4-dimethyl-6-phenyl-1,3-dihydro-1,4,5-benzotriazocin-4-ium-2-one
PubChem CID12534713
Molecular FormulaC17H18N3O+
Molecular Weight280.35 g/mol
Exact Mass280.14
IUPAC Name(5Z)-4,4-dimethyl-6-phenyl-1,3-dihydro-1,4,5-benzotriazocin-4-ium-2-one
SMILESC[N+]1(C)CC(=O)Nc2ccccc2/C(c2ccccc2)=N\1
InChIInChI=1S/C17H17N3O/c1-20(2)12-16(21)18-15-11-7-6-10-14(15)17(19-20)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3/p+1
InChIKeySAMUMFMNEHULQA-UHFFFAOYSA-O
XLogP2.47
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-4,4-dimethyl-6-phenyl-1,3-dihydro-1,4,5-benzotriazocin-4-ium-2-one?
The IUPAC name of (5Z)-4,4-dimethyl-6-phenyl-1,3-dihydro-1,4,5-benzotriazocin-4-ium-2-one (CID 12534713) is (5Z)-4,4-dimethyl-6-phenyl-1,3-dihydro-1,4,5-benzotriazocin-4-ium-2-one.
What is the SMILES notation for (5Z)-4,4-dimethyl-6-phenyl-1,3-dihydro-1,4,5-benzotriazocin-4-ium-2-one?
The canonical SMILES for (5Z)-4,4-dimethyl-6-phenyl-1,3-dihydro-1,4,5-benzotriazocin-4-ium-2-one is C[N+]1(C)CC(=O)Nc2ccccc2/C(c2ccccc2)=N\1.
What is the InChIKey of (5Z)-4,4-dimethyl-6-phenyl-1,3-dihydro-1,4,5-benzotriazocin-4-ium-2-one?
The InChIKey is SAMUMFMNEHULQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17N3O/c1-20(2)12-16(21)18-15-11-7-6-10-14(15)17(19-20)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3/p+1.
What are the key properties of (5Z)-4,4-dimethyl-6-phenyl-1,3-dihydro-1,4,5-benzotriazocin-4-ium-2-one?
(5Z)-4,4-dimethyl-6-phenyl-1,3-dihydro-1,4,5-benzotriazocin-4-ium-2-one has a molecular weight of 280.35 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4,4-dimethyl-6-phenyl-1,3-dihydro-1,4,5-benzotriazocin-4-ium-2-one is sourced from PubChem (CID 12534713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).