[amino(dimethylamino)methylidene]-dimethylazanium;(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one;azide

C26H44N10O3 — CID 172823304

IUPAC[amino(dimethylamino)methylidene]-dimethylazanium;(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one;azide
SMILESCCCCC(CCCC)[C@H](N=[N+]=[N-])C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.CN(C)C(N)=[N+](C)C.[N-]=[N+]=[N-]
InChIInChI=1S/C21H30N4O3.C5H13N3.N3/c1-3-5-12-17(13-6-4-2)19(23-24-22)20(26)25-18(15-28-21(25)27)14-16-10-8-7-9-11-16;1-7(2)5(6)8(3)4;1-3-2/h7-11,17-19H,3-6,12-15H2,1-2H3;6H,1-4H3;/q;;-1/p+1/t18-,19+;;/m1../s1
InChIKeyUNBMNJMPFYYVKA-QNCHGCKQSA-O
MW544.71 g/mol
LogP5.25
Rot. Bonds11

About [amino(dimethylamino)methylidene]-dimethylazanium;(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one;azide

[amino(dimethylamino)methylidene]-dimethylazanium;(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one;azide (PubChem CID 172823304) has the molecular formula C26H44N10O3 and a molecular weight of 544.71 g/mol. Its IUPAC name is [amino(dimethylamino)methylidene]-dimethylazanium;(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one;azide.

Molecular Properties

Compound Name[amino(dimethylamino)methylidene]-dimethylazanium;(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one;azide
PubChem CID172823304
Molecular FormulaC26H44N10O3
Molecular Weight544.71 g/mol
Exact Mass544.36
IUPAC Name[amino(dimethylamino)methylidene]-dimethylazanium;(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one;azide
SMILESCCCCC(CCCC)[C@H](N=[N+]=[N-])C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.CN(C)C(N)=[N+](C)C.[N-]=[N+]=[N-]
InChIInChI=1S/C21H30N4O3.C5H13N3.N3/c1-3-5-12-17(13-6-4-2)19(23-24-22)20(26)25-18(15-28-21(25)27)14-16-10-8-7-9-11-16;1-7(2)5(6)8(3)4;1-3-2/h7-11,17-19H,3-6,12-15H2,1-2H3;6H,1-4H3;/q;;-1/p+1/t18-,19+;;/m1../s1
InChIKeyUNBMNJMPFYYVKA-QNCHGCKQSA-O
XLogP5.25
TPSA186.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.71
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 86586539
(4S)-3-[(2R)-2-azidopropanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 15597778
(4R)-4-benzyl-3-[(2R)-2-fluoro-3-pentyloctanoyl]-1,3-oxazolidin-2-one
CID 177137934
3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 90686160
(4S)-3-[(2S)-2-azido-4-ethylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 90856066
(4S)-3-[(2S,3R)-2-azido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxypropanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 134564948
4-benzyl-3-(2-methyldecanoyl)-1,3-oxazolidin-2-one
CID 74430125
4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
CID 129245127
(4S)-3-[(2S)-2-azido-2-(1-methylcyclopentyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 58208642
(4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 58678655
(4S)-3-[(2S)-2-azido-2-(4-methoxyphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10546847
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259

Frequently Asked Questions

What is the IUPAC name of [amino(dimethylamino)methylidene]-dimethylazanium;(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one;azide?
The IUPAC name of [amino(dimethylamino)methylidene]-dimethylazanium;(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one;azide (CID 172823304) is [amino(dimethylamino)methylidene]-dimethylazanium;(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one;azide.
What is the SMILES notation for [amino(dimethylamino)methylidene]-dimethylazanium;(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one;azide?
The canonical SMILES for [amino(dimethylamino)methylidene]-dimethylazanium;(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one;azide is CCCCC(CCCC)[C@H](N=[N+]=[N-])C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.CN(C)C(N)=[N+](C)C.[N-]=[N+]=[N-].
What is the InChIKey of [amino(dimethylamino)methylidene]-dimethylazanium;(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one;azide?
The InChIKey is UNBMNJMPFYYVKA-QNCHGCKQSA-O. The full InChI is InChI=1S/C21H30N4O3.C5H13N3.N3/c1-3-5-12-17(13-6-4-2)19(23-24-22)20(26)25-18(15-28-21(25)27)14-16-10-8-7-9-11-16;1-7(2)5(6)8(3)4;1-3-2/h7-11,17-19H,3-6,12-15H2,1-2H3;6H,1-4H3;/q;;-1/p+1/t18-,19+;;/m1../s1.
What are the key properties of [amino(dimethylamino)methylidene]-dimethylazanium;(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one;azide?
[amino(dimethylamino)methylidene]-dimethylazanium;(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one;azide has a molecular weight of 544.71 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(dimethylamino)methylidene]-dimethylazanium;(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one;azide is sourced from PubChem (CID 172823304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).