2-(11,13,13-trimethyl-7,15-dioxo-1,3,5,8-tetraza-13-azoniatricyclo[6.6.1.02,6]pentadec-3-en-5-yl)acetic acid

C15H24N5O4+ — CID 123463439

IUPAC2-(11,13,13-trimethyl-7,15-dioxo-1,3,5,8-tetraza-13-azoniatricyclo[6.6.1.02,6]pentadec-3-en-5-yl)acetic acid
SMILESCC1CCN2C(=O)C3C(N=CN3CC(=O)O)N(C[N+](C)(C)C1)C2=O
InChIInChI=1S/C15H23N5O4/c1-10-4-5-18-14(23)12-13(16-8-17(12)6-11(21)22)19(15(18)24)9-20(2,3)7-10/h8,10,12-13H,4-7,9H2,1-3H3/p+1
InChIKeyHCIKVHYTSONOFJ-UHFFFAOYSA-O
MW338.39 g/mol
LogP-0.55
Rot. Bonds2

About 2-(11,13,13-trimethyl-7,15-dioxo-1,3,5,8-tetraza-13-azoniatricyclo[6.6.1.02,6]pentadec-3-en-5-yl)acetic acid

2-(11,13,13-trimethyl-7,15-dioxo-1,3,5,8-tetraza-13-azoniatricyclo[6.6.1.02,6]pentadec-3-en-5-yl)acetic acid (PubChem CID 123463439) has the molecular formula C15H24N5O4+ and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-(11,13,13-trimethyl-7,15-dioxo-1,3,5,8-tetraza-13-azoniatricyclo[6.6.1.02,6]pentadec-3-en-5-yl)acetic acid.

Molecular Properties

Compound Name2-(11,13,13-trimethyl-7,15-dioxo-1,3,5,8-tetraza-13-azoniatricyclo[6.6.1.02,6]pentadec-3-en-5-yl)acetic acid
PubChem CID123463439
Molecular FormulaC15H24N5O4+
Molecular Weight338.39 g/mol
Exact Mass338.18
IUPAC Name2-(11,13,13-trimethyl-7,15-dioxo-1,3,5,8-tetraza-13-azoniatricyclo[6.6.1.02,6]pentadec-3-en-5-yl)acetic acid
SMILESCC1CCN2C(=O)C3C(N=CN3CC(=O)O)N(C[N+](C)(C)C1)C2=O
InChIInChI=1S/C15H23N5O4/c1-10-4-5-18-14(23)12-13(16-8-17(12)6-11(21)22)19(15(18)24)9-20(2,3)7-10/h8,10,12-13H,4-7,9H2,1-3H3/p+1
InChIKeyHCIKVHYTSONOFJ-UHFFFAOYSA-O
XLogP-0.55
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic Acid
CID 121179
(2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471783
(2R)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoic acid
CID 118471804
methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472145
Methyl 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472146
2-(3,4,7-trimethyl-2,6-dioxo-5H-purin-1-yl)acetic acid
CID 155600045
2-(3-Methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid
CID 73257363

Frequently Asked Questions

What is the IUPAC name of 2-(11,13,13-trimethyl-7,15-dioxo-1,3,5,8-tetraza-13-azoniatricyclo[6.6.1.02,6]pentadec-3-en-5-yl)acetic acid?
The IUPAC name of 2-(11,13,13-trimethyl-7,15-dioxo-1,3,5,8-tetraza-13-azoniatricyclo[6.6.1.02,6]pentadec-3-en-5-yl)acetic acid (CID 123463439) is 2-(11,13,13-trimethyl-7,15-dioxo-1,3,5,8-tetraza-13-azoniatricyclo[6.6.1.02,6]pentadec-3-en-5-yl)acetic acid.
What is the SMILES notation for 2-(11,13,13-trimethyl-7,15-dioxo-1,3,5,8-tetraza-13-azoniatricyclo[6.6.1.02,6]pentadec-3-en-5-yl)acetic acid?
The canonical SMILES for 2-(11,13,13-trimethyl-7,15-dioxo-1,3,5,8-tetraza-13-azoniatricyclo[6.6.1.02,6]pentadec-3-en-5-yl)acetic acid is CC1CCN2C(=O)C3C(N=CN3CC(=O)O)N(C[N+](C)(C)C1)C2=O.
What is the InChIKey of 2-(11,13,13-trimethyl-7,15-dioxo-1,3,5,8-tetraza-13-azoniatricyclo[6.6.1.02,6]pentadec-3-en-5-yl)acetic acid?
The InChIKey is HCIKVHYTSONOFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23N5O4/c1-10-4-5-18-14(23)12-13(16-8-17(12)6-11(21)22)19(15(18)24)9-20(2,3)7-10/h8,10,12-13H,4-7,9H2,1-3H3/p+1.
What are the key properties of 2-(11,13,13-trimethyl-7,15-dioxo-1,3,5,8-tetraza-13-azoniatricyclo[6.6.1.02,6]pentadec-3-en-5-yl)acetic acid?
2-(11,13,13-trimethyl-7,15-dioxo-1,3,5,8-tetraza-13-azoniatricyclo[6.6.1.02,6]pentadec-3-en-5-yl)acetic acid has a molecular weight of 338.39 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11,13,13-trimethyl-7,15-dioxo-1,3,5,8-tetraza-13-azoniatricyclo[6.6.1.02,6]pentadec-3-en-5-yl)acetic acid is sourced from PubChem (CID 123463439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).