pentasodium;naphthalene-1,2,3,4,6-pentacarboxylate

C15H3Na5O10 — CID 101297517

IUPACpentasodium;naphthalene-1,2,3,4,6-pentacarboxylate
SMILESO=C([O-])c1ccc2c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c2c1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C15H8O10.5Na/c16-11(17)4-1-2-5-6(3-4)8(13(20)21)10(15(24)25)9(14(22)23)7(5)12(18)19;;;;;/h1-3H,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25);;;;;/q;5*+1/p-5
InChIKeyHVPJVKYXLYZSAI-UHFFFAOYSA-I
MW458.13 g/mol
LogP-20.32
Rot. Bonds5

About pentasodium;naphthalene-1,2,3,4,6-pentacarboxylate

pentasodium;naphthalene-1,2,3,4,6-pentacarboxylate (PubChem CID 101297517) has the molecular formula C15H3Na5O10 and a molecular weight of 458.13 g/mol. Its IUPAC name is pentasodium;naphthalene-1,2,3,4,6-pentacarboxylate.

Molecular Properties

Compound Namepentasodium;naphthalene-1,2,3,4,6-pentacarboxylate
PubChem CID101297517
Molecular FormulaC15H3Na5O10
Molecular Weight458.13 g/mol
Exact Mass457.92
IUPAC Namepentasodium;naphthalene-1,2,3,4,6-pentacarboxylate
SMILESO=C([O-])c1ccc2c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c2c1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C15H8O10.5Na/c16-11(17)4-1-2-5-6(3-4)8(13(20)21)10(15(24)25)9(14(22)23)7(5)12(18)19;;;;;/h1-3H,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25);;;;;/q;5*+1/p-5
InChIKeyHVPJVKYXLYZSAI-UHFFFAOYSA-I
XLogP-20.32
TPSA200.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.13
LogP ≤ 5-20.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 20554629
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Frequently Asked Questions

What is the IUPAC name of pentasodium;naphthalene-1,2,3,4,6-pentacarboxylate?
The IUPAC name of pentasodium;naphthalene-1,2,3,4,6-pentacarboxylate (CID 101297517) is pentasodium;naphthalene-1,2,3,4,6-pentacarboxylate.
What is the SMILES notation for pentasodium;naphthalene-1,2,3,4,6-pentacarboxylate?
The canonical SMILES for pentasodium;naphthalene-1,2,3,4,6-pentacarboxylate is O=C([O-])c1ccc2c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c2c1.[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;naphthalene-1,2,3,4,6-pentacarboxylate?
The InChIKey is HVPJVKYXLYZSAI-UHFFFAOYSA-I. The full InChI is InChI=1S/C15H8O10.5Na/c16-11(17)4-1-2-5-6(3-4)8(13(20)21)10(15(24)25)9(14(22)23)7(5)12(18)19;;;;;/h1-3H,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25);;;;;/q;5*+1/p-5.
What are the key properties of pentasodium;naphthalene-1,2,3,4,6-pentacarboxylate?
pentasodium;naphthalene-1,2,3,4,6-pentacarboxylate has a molecular weight of 458.13 g/mol, XLogP of -20.32, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;naphthalene-1,2,3,4,6-pentacarboxylate is sourced from PubChem (CID 101297517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).