3-carboxy-1-[[3-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxycarbonyl-2-hydroxynaphthalen-1-yl]methyl]naphthalen-2-olate

C30H29NO8 — CID 173158114

About 3-carboxy-1-[[3-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxycarbonyl-2-hydroxynaphthalen-1-yl]methyl]naphthalen-2-olate

3-carboxy-1-[[3-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxycarbonyl-2-hydroxynaphthalen-1-yl]methyl]naphthalen-2-olate (PubChem CID 173158114) has the molecular formula C30H29NO8 and a molecular weight of 531.56 g/mol. Its IUPAC name is 3-carboxy-1-[[3-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxycarbonyl-2-hydroxynaphthalen-1-yl]methyl]naphthalen-2-olate.

Molecular Properties

• Compound Name: 3-carboxy-1-[[3-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxycarbonyl-2-hydroxynaphthalen-1-yl]methyl]naphthalen-2-olate
• PubChem CID: 173158114
• Molecular Formula: C30H29NO8
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.19
• IUPAC Name: 3-carboxy-1-[[3-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxycarbonyl-2-hydroxynaphthalen-1-yl]methyl]naphthalen-2-olate
• SMILES: C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)c1cc2ccccc2c(Cc2c([O-])c(C(=O)O)cc3ccccc23)c1O
• InChI: InChI=1S/C30H29NO8/c1-31(2,3)16-19(14-26(32)33)39-30(38)25-13-18-9-5-7-11-21(18)23(28(25)35)15-22-20-10-6-4-8-17(20)12-24(27(22)34)29(36)37/h4-13,19H,14-16H2,1-3H3,(H3-,32,33,34,35,36,37,38)/t19-/m1/s1
• InChIKey: CUWSJBDGQIYFNS-LJQANCHMSA-N
• XLogP: 3.77
• TPSA: 144.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-1-[[3-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxycarbonyl-2-hydroxynaphthalen-1-yl]methyl]naphthalen-2-olate?

The IUPAC name of 3-carboxy-1-[[3-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxycarbonyl-2-hydroxynaphthalen-1-yl]methyl]naphthalen-2-olate (CID 173158114) is 3-carboxy-1-[[3-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxycarbonyl-2-hydroxynaphthalen-1-yl]methyl]naphthalen-2-olate.

What is the SMILES notation for 3-carboxy-1-[[3-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxycarbonyl-2-hydroxynaphthalen-1-yl]methyl]naphthalen-2-olate?

The canonical SMILES for 3-carboxy-1-[[3-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxycarbonyl-2-hydroxynaphthalen-1-yl]methyl]naphthalen-2-olate is C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)c1cc2ccccc2c(Cc2c([O-])c(C(=O)O)cc3ccccc23)c1O.

What is the InChIKey of 3-carboxy-1-[[3-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxycarbonyl-2-hydroxynaphthalen-1-yl]methyl]naphthalen-2-olate?

The InChIKey is CUWSJBDGQIYFNS-LJQANCHMSA-N. The full InChI is InChI=1S/C30H29NO8/c1-31(2,3)16-19(14-26(32)33)39-30(38)25-13-18-9-5-7-11-21(18)23(28(25)35)15-22-20-10-6-4-8-17(20)12-24(27(22)34)29(36)37/h4-13,19H,14-16H2,1-3H3,(H3-,32,33,34,35,36,37,38)/t19-/m1/s1.

What are the key properties of 3-carboxy-1-[[3-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxycarbonyl-2-hydroxynaphthalen-1-yl]methyl]naphthalen-2-olate?

3-carboxy-1-[[3-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxycarbonyl-2-hydroxynaphthalen-1-yl]methyl]naphthalen-2-olate has a molecular weight of 531.56 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carboxy-1-[[3-[(2R)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxycarbonyl-2-hydroxynaphthalen-1-yl]methyl]naphthalen-2-olate is sourced from PubChem (CID 173158114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).