CID 159749157

C20H18N2NaO14S4 — CID 159749157

IUPAC—
SMILESNc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2cccc(O)c12.Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2cccc(O)c12.[Na]
InChIInChI=1S/2C10H9NO7S2.Na/c2*11-10-8(20(16,17)18)4-7(19(13,14)15)5-2-1-3-6(12)9(5)10;/h2*1-4,12H,11H2,(H,13,14,15)(H,16,17,18);
InChIKeyVCZVFZXNXDUBKX-UHFFFAOYSA-N
MW661.62 g/mol
LogP0.86
Rot. Bonds4

About CID 159749157

CID 159749157 (PubChem CID 159749157) has the molecular formula C20H18N2NaO14S4 and a molecular weight of 661.62 g/mol.

Molecular Properties

Compound NameCID 159749157
PubChem CID159749157
Molecular FormulaC20H18N2NaO14S4
Molecular Weight661.62 g/mol
Exact Mass660.95
IUPAC Name—
SMILESNc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2cccc(O)c12.Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2cccc(O)c12.[Na]
InChIInChI=1S/2C10H9NO7S2.Na/c2*11-10-8(20(16,17)18)4-7(19(13,14)15)5-2-1-3-6(12)9(5)10;/h2*1-4,12H,11H2,(H,13,14,15)(H,16,17,18);
InChIKeyVCZVFZXNXDUBKX-UHFFFAOYSA-N
XLogP0.86
TPSA309.98 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.62
LogP ≤ 50.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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3,4-diamino-5-hydroxynaphthalene-1,7-disulfonic acid
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3-amino-1,4,5-trihydroxynaphthalene-2-sulfonic acid
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4-amino-6-[4-[4-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)-3-methylphenyl]-2-methylphenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
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1,5-Naphthalene disulfonic acid,sodium salt
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5-hydroxynaphthalene-1,7-disulfonic acid
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sodium;3-amino-4-hydroxynaphthalene-1-sulfonic acid;hydride
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sodium 4-aminonaphthalene-1,5-disulfonic acid
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Frequently Asked Questions

What is the IUPAC name of CID 159749157?
The IUPAC name of CID 159749157 (CID 159749157) is not available.
What is the SMILES notation for CID 159749157?
The canonical SMILES for CID 159749157 is Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2cccc(O)c12.Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2cccc(O)c12.[Na].
What is the InChIKey of CID 159749157?
The InChIKey is VCZVFZXNXDUBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9NO7S2.Na/c2*11-10-8(20(16,17)18)4-7(19(13,14)15)5-2-1-3-6(12)9(5)10;/h2*1-4,12H,11H2,(H,13,14,15)(H,16,17,18);.
What are the key properties of CID 159749157?
CID 159749157 has a molecular weight of 661.62 g/mol, XLogP of 0.86, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159749157 is sourced from PubChem (CID 159749157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).