disodium;3-methylidene-4-naphthalen-1-yl-2H-naphthalene;sulfate

C21H16Na2O4S — CID 174452390

IUPACdisodium;3-methylidene-4-naphthalen-1-yl-2H-naphthalene;sulfate
SMILESC=C1CC=c2ccccc2=C1c1cccc2ccccc12.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C21H16.2Na.H2O4S/c1-15-13-14-17-8-3-5-11-19(17)21(15)20-12-6-9-16-7-2-4-10-18(16)20;;;1-5(2,3)4/h2-12,14H,1,13H2;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeySOOPAMHURCBCDI-UHFFFAOYSA-L
MW410.40 g/mol
LogP-3.55
Rot. Bonds1

About disodium;3-methylidene-4-naphthalen-1-yl-2H-naphthalene;sulfate

disodium;3-methylidene-4-naphthalen-1-yl-2H-naphthalene;sulfate (PubChem CID 174452390) has the molecular formula C21H16Na2O4S and a molecular weight of 410.40 g/mol. Its IUPAC name is disodium;3-methylidene-4-naphthalen-1-yl-2H-naphthalene;sulfate.

Molecular Properties

Compound Namedisodium;3-methylidene-4-naphthalen-1-yl-2H-naphthalene;sulfate
PubChem CID174452390
Molecular FormulaC21H16Na2O4S
Molecular Weight410.40 g/mol
Exact Mass410.06
IUPAC Namedisodium;3-methylidene-4-naphthalen-1-yl-2H-naphthalene;sulfate
SMILESC=C1CC=c2ccccc2=C1c1cccc2ccccc12.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C21H16.2Na.H2O4S/c1-15-13-14-17-8-3-5-11-19(17)21(15)20-12-6-9-16-7-2-4-10-18(16)20;;;1-5(2,3)4/h2-12,14H,1,13H2;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeySOOPAMHURCBCDI-UHFFFAOYSA-L
XLogP-3.55
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 5-3.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;3-methylidene-4-naphthalen-1-yl-2H-naphthalene;sulfate?
The IUPAC name of disodium;3-methylidene-4-naphthalen-1-yl-2H-naphthalene;sulfate (CID 174452390) is disodium;3-methylidene-4-naphthalen-1-yl-2H-naphthalene;sulfate.
What is the SMILES notation for disodium;3-methylidene-4-naphthalen-1-yl-2H-naphthalene;sulfate?
The canonical SMILES for disodium;3-methylidene-4-naphthalen-1-yl-2H-naphthalene;sulfate is C=C1CC=c2ccccc2=C1c1cccc2ccccc12.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-methylidene-4-naphthalen-1-yl-2H-naphthalene;sulfate?
The InChIKey is SOOPAMHURCBCDI-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H16.2Na.H2O4S/c1-15-13-14-17-8-3-5-11-19(17)21(15)20-12-6-9-16-7-2-4-10-18(16)20;;;1-5(2,3)4/h2-12,14H,1,13H2;;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;3-methylidene-4-naphthalen-1-yl-2H-naphthalene;sulfate?
disodium;3-methylidene-4-naphthalen-1-yl-2H-naphthalene;sulfate has a molecular weight of 410.40 g/mol, XLogP of -3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-methylidene-4-naphthalen-1-yl-2H-naphthalene;sulfate is sourced from PubChem (CID 174452390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).