disodium;4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate

C23H14N2Na2O8S2 — CID 6451426

IUPACdisodium;4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate
SMILESCn1c(=O)cc2c3c(c(Nc4ccc(S(=O)(=O)[O-])cc4S(=O)(=O)[O-])ccc31)C(=O)c1ccccc1-2.[Na+].[Na+]
InChIInChI=1S/C23H16N2O8S2.2Na/c1-25-18-9-8-17(24-16-7-6-12(34(28,29)30)10-19(16)35(31,32)33)22-21(18)15(11-20(25)26)13-4-2-3-5-14(13)23(22)27;;/h2-11,24H,1H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
InChIKeyNTWZVSRLUAOEKA-UHFFFAOYSA-L
MW556.49 g/mol
LogP-3.69
Rot. Bonds4

About disodium;4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate

disodium;4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate (PubChem CID 6451426) has the molecular formula C23H14N2Na2O8S2 and a molecular weight of 556.49 g/mol. Its IUPAC name is disodium;4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate.

Molecular Properties

Compound Namedisodium;4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate
PubChem CID6451426
Molecular FormulaC23H14N2Na2O8S2
Molecular Weight556.49 g/mol
Exact Mass556.00
IUPAC Namedisodium;4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate
SMILESCn1c(=O)cc2c3c(c(Nc4ccc(S(=O)(=O)[O-])cc4S(=O)(=O)[O-])ccc31)C(=O)c1ccccc1-2.[Na+].[Na+]
InChIInChI=1S/C23H16N2O8S2.2Na/c1-25-18-9-8-17(24-16-7-6-12(34(28,29)30)10-19(16)35(31,32)33)22-21(18)15(11-20(25)26)13-4-2-3-5-14(13)23(22)27;;/h2-11,24H,1H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
InChIKeyNTWZVSRLUAOEKA-UHFFFAOYSA-L
XLogP-3.69
TPSA165.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.49
LogP ≤ 5-3.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate?
The IUPAC name of disodium;4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate (CID 6451426) is disodium;4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate.
What is the SMILES notation for disodium;4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate?
The canonical SMILES for disodium;4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate is Cn1c(=O)cc2c3c(c(Nc4ccc(S(=O)(=O)[O-])cc4S(=O)(=O)[O-])ccc31)C(=O)c1ccccc1-2.[Na+].[Na+].
What is the InChIKey of disodium;4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate?
The InChIKey is NTWZVSRLUAOEKA-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H16N2O8S2.2Na/c1-25-18-9-8-17(24-16-7-6-12(34(28,29)30)10-19(16)35(31,32)33)22-21(18)15(11-20(25)26)13-4-2-3-5-14(13)23(22)27;;/h2-11,24H,1H3,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2.
What are the key properties of disodium;4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate?
disodium;4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate has a molecular weight of 556.49 g/mol, XLogP of -3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-disulfonate is sourced from PubChem (CID 6451426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).