disodium;6-[(7S)-7-[[(2S)-2-hydroxy-2-[3-(hydroxymethyl)-4-oxidophenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate

C25H31NNa2O5 — CID 70126114

About disodium;6-[(7S)-7-[[(2S)-2-hydroxy-2-[3-(hydroxymethyl)-4-oxidophenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate

disodium;6-[(7S)-7-[[(2S)-2-hydroxy-2-[3-(hydroxymethyl)-4-oxidophenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate (PubChem CID 70126114) has the molecular formula C25H31NNa2O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is disodium;6-[(7S)-7-[[(2S)-2-hydroxy-2-[3-(hydroxymethyl)-4-oxidophenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate.

Molecular Properties

• Compound Name: disodium;6-[(7S)-7-[[(2S)-2-hydroxy-2-[3-(hydroxymethyl)-4-oxidophenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate
• PubChem CID: 70126114
• Molecular Formula: C25H31NNa2O5
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.20
• IUPAC Name: disodium;6-[(7S)-7-[[(2S)-2-hydroxy-2-[3-(hydroxymethyl)-4-oxidophenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate
• SMILES: O=C([O-])CCCCCc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc([O-])c(CO)c1)CC2.[Na+].[Na+]
• InChI: InChI=1S/C25H33NO5.2Na/c27-16-21-13-19(9-11-23(21)28)24(29)15-26-22-10-8-18-7-6-17(12-20(18)14-22)4-2-1-3-5-25(30)31;;/h6-7,9,11-13,22,24,26-29H,1-5,8,10,14-16H2,(H,30,31);;/q;2*+1/p-2/t22-,24+;;/m0../s1
• InChIKey: CLFMAQJGYBEQRR-PRMRSNQMSA-L
• XLogP: -4.71
• TPSA: 115.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	-4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;6-[(7S)-7-[[(2S)-2-hydroxy-2-[3-(hydroxymethyl)-4-oxidophenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate?

The IUPAC name of disodium;6-[(7S)-7-[[(2S)-2-hydroxy-2-[3-(hydroxymethyl)-4-oxidophenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate (CID 70126114) is disodium;6-[(7S)-7-[[(2S)-2-hydroxy-2-[3-(hydroxymethyl)-4-oxidophenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate.

What is the SMILES notation for disodium;6-[(7S)-7-[[(2S)-2-hydroxy-2-[3-(hydroxymethyl)-4-oxidophenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate?

The canonical SMILES for disodium;6-[(7S)-7-[[(2S)-2-hydroxy-2-[3-(hydroxymethyl)-4-oxidophenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate is O=C([O-])CCCCCc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc([O-])c(CO)c1)CC2.[Na+].[Na+].

What is the InChIKey of disodium;6-[(7S)-7-[[(2S)-2-hydroxy-2-[3-(hydroxymethyl)-4-oxidophenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate?

The InChIKey is CLFMAQJGYBEQRR-PRMRSNQMSA-L. The full InChI is InChI=1S/C25H33NO5.2Na/c27-16-21-13-19(9-11-23(21)28)24(29)15-26-22-10-8-18-7-6-17(12-20(18)14-22)4-2-1-3-5-25(30)31;;/h6-7,9,11-13,22,24,26-29H,1-5,8,10,14-16H2,(H,30,31);;/q;2*+1/p-2/t22-,24+;;/m0../s1.

What are the key properties of disodium;6-[(7S)-7-[[(2S)-2-hydroxy-2-[3-(hydroxymethyl)-4-oxidophenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate?

disodium;6-[(7S)-7-[[(2S)-2-hydroxy-2-[3-(hydroxymethyl)-4-oxidophenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate has a molecular weight of 471.51 g/mol, XLogP of -4.71, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;6-[(7S)-7-[[(2S)-2-hydroxy-2-[3-(hydroxymethyl)-4-oxidophenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]hexanoate is sourced from PubChem (CID 70126114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).