[1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium

C22H30N3+ — CID 10738008

IUPAC[1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium
SMILESC[C@@H](c1ccccc1)N1CCCN([C@@H](C)c2ccccc2)C1=[N+](C)C
InChIInChI=1S/C22H30N3/c1-18(20-12-7-5-8-13-20)24-16-11-17-25(22(24)23(3)4)19(2)21-14-9-6-10-15-21/h5-10,12-15,18-19H,11,16-17H2,1-4H3/q+1/t18-,19-/m0/s1
InChIKeyGIARZLKINIEQQO-OALUTQOASA-N
MW336.50 g/mol
LogP4.14
Rot. Bonds4

About [1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium

[1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium (PubChem CID 10738008) has the molecular formula C22H30N3+ and a molecular weight of 336.50 g/mol. Its IUPAC name is [1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium
PubChem CID10738008
Molecular FormulaC22H30N3+
Molecular Weight336.50 g/mol
Exact Mass336.24
IUPAC Name[1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium
SMILESC[C@@H](c1ccccc1)N1CCCN([C@@H](C)c2ccccc2)C1=[N+](C)C
InChIInChI=1S/C22H30N3/c1-18(20-12-7-5-8-13-20)24-16-11-17-25(22(24)23(3)4)19(2)21-14-9-6-10-15-21/h5-10,12-15,18-19H,11,16-17H2,1-4H3/q+1/t18-,19-/m0/s1
InChIKeyGIARZLKINIEQQO-OALUTQOASA-N
XLogP4.14
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one
CID 14813890
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-benzimidazole
CID 91030651
3-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 142649009
(3R)-3-amino-1-(1-phenylethyl)azepan-2-one
CID 154443959
2-methyl-1-(1-phenylethyl)-4,5-dihydroimidazole
CID 70489579
1-(1-phenylethyl)-3-propan-2-yl-1,3,2-diazaphospholidine
CID 130445088
(1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one
CID 11817063
1-[(1R)-1-phenylethyl]-4-propan-2-ylpiperazine
CID 134380011
6-benzyl-1-[(1S)-1-phenylethyl]-2,3,4,5,7,8-hexahydro-1,6-naphthyridine
CID 15402473
1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-azepin-7-one
CID 135044353
(3E)-3-[1-[(1S)-1-phenylethyl]pyrrolidin-2-ylidene]oxan-2-one
CID 11380242

Frequently Asked Questions

What is the IUPAC name of [1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium?
The IUPAC name of [1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium (CID 10738008) is [1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium.
What is the SMILES notation for [1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium?
The canonical SMILES for [1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium is C[C@@H](c1ccccc1)N1CCCN([C@@H](C)c2ccccc2)C1=[N+](C)C.
What is the InChIKey of [1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium?
The InChIKey is GIARZLKINIEQQO-OALUTQOASA-N. The full InChI is InChI=1S/C22H30N3/c1-18(20-12-7-5-8-13-20)24-16-11-17-25(22(24)23(3)4)19(2)21-14-9-6-10-15-21/h5-10,12-15,18-19H,11,16-17H2,1-4H3/q+1/t18-,19-/m0/s1.
What are the key properties of [1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium?
[1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium has a molecular weight of 336.50 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis[(1S)-1-phenylethyl]-1,3-diazinan-2-ylidene]-dimethylazanium is sourced from PubChem (CID 10738008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).