hexasodium;naphthalene-1,2,3,4,6,7-hexacarboxylate

C16H2Na6O12 — CID 101297564

IUPAChexasodium;naphthalene-1,2,3,4,6,7-hexacarboxylate
SMILESO=C([O-])c1cc2c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c2cc1C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C16H8O12.6Na/c17-11(18)5-1-3-4(2-6(5)12(19)20)8(14(23)24)10(16(27)28)9(15(25)26)7(3)13(21)22;;;;;;/h1-2H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28);;;;;;/q;6*+1/p-6
InChIKeyKFFCHJSRYFTAFW-UHFFFAOYSA-H
MW524.12 g/mol
LogP-24.96
Rot. Bonds6

About hexasodium;naphthalene-1,2,3,4,6,7-hexacarboxylate

hexasodium;naphthalene-1,2,3,4,6,7-hexacarboxylate (PubChem CID 101297564) has the molecular formula C16H2Na6O12 and a molecular weight of 524.12 g/mol. Its IUPAC name is hexasodium;naphthalene-1,2,3,4,6,7-hexacarboxylate.

Molecular Properties

Compound Namehexasodium;naphthalene-1,2,3,4,6,7-hexacarboxylate
PubChem CID101297564
Molecular FormulaC16H2Na6O12
Molecular Weight524.12 g/mol
Exact Mass523.89
IUPAC Namehexasodium;naphthalene-1,2,3,4,6,7-hexacarboxylate
SMILESO=C([O-])c1cc2c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c2cc1C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C16H8O12.6Na/c17-11(18)5-1-3-4(2-6(5)12(19)20)8(14(23)24)10(16(27)28)9(15(25)26)7(3)13(21)22;;;;;;/h1-2H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28);;;;;;/q;6*+1/p-6
InChIKeyKFFCHJSRYFTAFW-UHFFFAOYSA-H
XLogP-24.96
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.12
LogP ≤ 5-24.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

pentapotassium;naphthalene-1,2,3,6,7-pentacarboxylate
CID 101297530
pentasodium;naphthalene-1,2,3,4,6-pentacarboxylate
CID 101297517
tetraazanium;benzene-1,2,4,5-tetracarboxylate;dihydrate
CID 139073121
sodium 2,4,5-tricarboxybenzoate
CID 100958061
hexapotassium;naphthalene-1,2,3,4,5,6-hexacarboxylate
CID 101297555
tetraazanium;benzene-1,2,3,4-tetracarboxylate
CID 69282657
dicalcium;benzene-1,2,3,5-tetracarboxylate
CID 101297418
disodium;3,5-dichlorophthalate
CID 101143275
tetrasodium;naphthalene-1,2,5,8-tetracarboxylate
CID 101297492
bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide
CID 5246120
2-(5,6-dicarboxylato-1,3-benzodithiol-2-ylidene)-1,3-benzodithiole-5,6-dicarboxylate
CID 122210214
trimagnesium bis(benzene-1,2,3-tricarboxylate)
CID 67068179

Frequently Asked Questions

What is the IUPAC name of hexasodium;naphthalene-1,2,3,4,6,7-hexacarboxylate?
The IUPAC name of hexasodium;naphthalene-1,2,3,4,6,7-hexacarboxylate (CID 101297564) is hexasodium;naphthalene-1,2,3,4,6,7-hexacarboxylate.
What is the SMILES notation for hexasodium;naphthalene-1,2,3,4,6,7-hexacarboxylate?
The canonical SMILES for hexasodium;naphthalene-1,2,3,4,6,7-hexacarboxylate is O=C([O-])c1cc2c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c2cc1C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;naphthalene-1,2,3,4,6,7-hexacarboxylate?
The InChIKey is KFFCHJSRYFTAFW-UHFFFAOYSA-H. The full InChI is InChI=1S/C16H8O12.6Na/c17-11(18)5-1-3-4(2-6(5)12(19)20)8(14(23)24)10(16(27)28)9(15(25)26)7(3)13(21)22;;;;;;/h1-2H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28);;;;;;/q;6*+1/p-6.
What are the key properties of hexasodium;naphthalene-1,2,3,4,6,7-hexacarboxylate?
hexasodium;naphthalene-1,2,3,4,6,7-hexacarboxylate has a molecular weight of 524.12 g/mol, XLogP of -24.96, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;naphthalene-1,2,3,4,6,7-hexacarboxylate is sourced from PubChem (CID 101297564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).