2-[5-[(E)-2-(dimethylamino)ethenyl]-4-phenyltetrazol-1-ium-1-yl]-1-phenylethanone

C19H20N5O+ — CID 177449855

IUPAC2-[5-[(E)-2-(dimethylamino)ethenyl]-4-phenyltetrazol-1-ium-1-yl]-1-phenylethanone
SMILESCN(C)/C=C/c1n(-c2ccccc2)nn[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C19H20N5O/c1-22(2)14-13-19-23(15-18(25)16-9-5-3-6-10-16)20-21-24(19)17-11-7-4-8-12-17/h3-14H,15H2,1-2H3/q+1
InChIKeyOMYLQBSEGQCPKH-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.97
Rot. Bonds6

About 2-[5-[(E)-2-(dimethylamino)ethenyl]-4-phenyltetrazol-1-ium-1-yl]-1-phenylethanone

2-[5-[(E)-2-(dimethylamino)ethenyl]-4-phenyltetrazol-1-ium-1-yl]-1-phenylethanone (PubChem CID 177449855) has the molecular formula C19H20N5O+ and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[5-[(E)-2-(dimethylamino)ethenyl]-4-phenyltetrazol-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[5-[(E)-2-(dimethylamino)ethenyl]-4-phenyltetrazol-1-ium-1-yl]-1-phenylethanone
PubChem CID177449855
Molecular FormulaC19H20N5O+
Molecular Weight334.40 g/mol
Exact Mass334.17
IUPAC Name2-[5-[(E)-2-(dimethylamino)ethenyl]-4-phenyltetrazol-1-ium-1-yl]-1-phenylethanone
SMILESCN(C)/C=C/c1n(-c2ccccc2)nn[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C19H20N5O/c1-22(2)14-13-19-23(15-18(25)16-9-5-3-6-10-16)20-21-24(19)17-11-7-4-8-12-17/h3-14H,15H2,1-2H3/q+1
InChIKeyOMYLQBSEGQCPKH-UHFFFAOYSA-N
XLogP1.97
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[5-[(E)-2-(dimethylamino)ethenyl]-4-phenyltetrazol-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[5-[(E)-2-(dimethylamino)ethenyl]-4-phenyltetrazol-1-ium-1-yl]-1-phenylethanone (CID 177449855) is 2-[5-[(E)-2-(dimethylamino)ethenyl]-4-phenyltetrazol-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[5-[(E)-2-(dimethylamino)ethenyl]-4-phenyltetrazol-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[5-[(E)-2-(dimethylamino)ethenyl]-4-phenyltetrazol-1-ium-1-yl]-1-phenylethanone is CN(C)/C=C/c1n(-c2ccccc2)nn[n+]1CC(=O)c1ccccc1.
What is the InChIKey of 2-[5-[(E)-2-(dimethylamino)ethenyl]-4-phenyltetrazol-1-ium-1-yl]-1-phenylethanone?
The InChIKey is OMYLQBSEGQCPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N5O/c1-22(2)14-13-19-23(15-18(25)16-9-5-3-6-10-16)20-21-24(19)17-11-7-4-8-12-17/h3-14H,15H2,1-2H3/q+1.
What are the key properties of 2-[5-[(E)-2-(dimethylamino)ethenyl]-4-phenyltetrazol-1-ium-1-yl]-1-phenylethanone?
2-[5-[(E)-2-(dimethylamino)ethenyl]-4-phenyltetrazol-1-ium-1-yl]-1-phenylethanone has a molecular weight of 334.40 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-(dimethylamino)ethenyl]-4-phenyltetrazol-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 177449855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).