2-benzyl-3-(1,3-dimethyl-4,5-diphenyltriazolidin-2-ium-2-ylidene)propan-1-ol

C26H30N3O+ — CID 58031059

IUPAC2-benzyl-3-(1,3-dimethyl-4,5-diphenyltriazolidin-2-ium-2-ylidene)propan-1-ol
SMILESCN1C(c2ccccc2)C(c2ccccc2)N(C)[N+]1=CC(CO)Cc1ccccc1
InChIInChI=1S/C26H30N3O/c1-27-25(23-14-8-4-9-15-23)26(24-16-10-5-11-17-24)28(2)29(27)19-22(20-30)18-21-12-6-3-7-13-21/h3-17,19,22,25-26,30H,18,20H2,1-2H3/q+1
InChIKeyGTPJLMKDKVRIKY-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.11
Rot. Bonds6

About 2-benzyl-3-(1,3-dimethyl-4,5-diphenyltriazolidin-2-ium-2-ylidene)propan-1-ol

2-benzyl-3-(1,3-dimethyl-4,5-diphenyltriazolidin-2-ium-2-ylidene)propan-1-ol (PubChem CID 58031059) has the molecular formula C26H30N3O+ and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-benzyl-3-(1,3-dimethyl-4,5-diphenyltriazolidin-2-ium-2-ylidene)propan-1-ol.

Molecular Properties

Compound Name2-benzyl-3-(1,3-dimethyl-4,5-diphenyltriazolidin-2-ium-2-ylidene)propan-1-ol
PubChem CID58031059
Molecular FormulaC26H30N3O+
Molecular Weight400.55 g/mol
Exact Mass400.24
IUPAC Name2-benzyl-3-(1,3-dimethyl-4,5-diphenyltriazolidin-2-ium-2-ylidene)propan-1-ol
SMILESCN1C(c2ccccc2)C(c2ccccc2)N(C)[N+]1=CC(CO)Cc1ccccc1
InChIInChI=1S/C26H30N3O/c1-27-25(23-14-8-4-9-15-23)26(24-16-10-5-11-17-24)28(2)29(27)19-22(20-30)18-21-12-6-3-7-13-21/h3-17,19,22,25-26,30H,18,20H2,1-2H3/q+1
InChIKeyGTPJLMKDKVRIKY-UHFFFAOYSA-N
XLogP4.11
TPSA29.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-[(1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene)amino]propan-1-ol
CID 123724697
2-amino-3-phenylpropan-1-ol;methanamine
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bis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+)
CID 175418386
(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propan-1-ol
CID 10378267
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CID 174505154
(2S)-2-(3-methylazetidin-1-yl)-3-phenylpropan-1-ol
CID 107863697
(2R,3R,5R,6R)-1,3,5-trimethyl-2,6-diphenyl-4-propylpiperidin-4-ol
CID 124823280
[(4R,5R)-3-methyl-4-phenyl-1,3-oxazolidin-5-yl]methanol
CID 101352281
(3R)-3-benzylpent-4-enoic acid
CID 124641906

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(1,3-dimethyl-4,5-diphenyltriazolidin-2-ium-2-ylidene)propan-1-ol?
The IUPAC name of 2-benzyl-3-(1,3-dimethyl-4,5-diphenyltriazolidin-2-ium-2-ylidene)propan-1-ol (CID 58031059) is 2-benzyl-3-(1,3-dimethyl-4,5-diphenyltriazolidin-2-ium-2-ylidene)propan-1-ol.
What is the SMILES notation for 2-benzyl-3-(1,3-dimethyl-4,5-diphenyltriazolidin-2-ium-2-ylidene)propan-1-ol?
The canonical SMILES for 2-benzyl-3-(1,3-dimethyl-4,5-diphenyltriazolidin-2-ium-2-ylidene)propan-1-ol is CN1C(c2ccccc2)C(c2ccccc2)N(C)[N+]1=CC(CO)Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(1,3-dimethyl-4,5-diphenyltriazolidin-2-ium-2-ylidene)propan-1-ol?
The InChIKey is GTPJLMKDKVRIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N3O/c1-27-25(23-14-8-4-9-15-23)26(24-16-10-5-11-17-24)28(2)29(27)19-22(20-30)18-21-12-6-3-7-13-21/h3-17,19,22,25-26,30H,18,20H2,1-2H3/q+1.
What are the key properties of 2-benzyl-3-(1,3-dimethyl-4,5-diphenyltriazolidin-2-ium-2-ylidene)propan-1-ol?
2-benzyl-3-(1,3-dimethyl-4,5-diphenyltriazolidin-2-ium-2-ylidene)propan-1-ol has a molecular weight of 400.55 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(1,3-dimethyl-4,5-diphenyltriazolidin-2-ium-2-ylidene)propan-1-ol is sourced from PubChem (CID 58031059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).