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-disulfonic acid

C23H16N2O8S2 — CID 6451427

IUPAC4-[(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-disulfonic acid
SMILESCn1c(=O)cc2c3c(c(Nc4ccc(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C23H16N2O8S2/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)
InChIKeyCJIMOZJGGNVXAM-UHFFFAOYSA-N
MW512.52 g/mol
LogP2.99
Rot. Bonds4

About 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-disulfonic acid

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-disulfonic acid (PubChem CID 6451427) has the molecular formula C23H16N2O8S2 and a molecular weight of 512.52 g/mol. Its IUPAC name is 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-disulfonic acid.

Molecular Properties

Compound Name4-[(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-disulfonic acid
PubChem CID6451427
Molecular FormulaC23H16N2O8S2
Molecular Weight512.52 g/mol
Exact Mass512.03
IUPAC Name4-[(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-disulfonic acid
SMILESCn1c(=O)cc2c3c(c(Nc4ccc(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C23H16N2O8S2/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)
InChIKeyCJIMOZJGGNVXAM-UHFFFAOYSA-N
XLogP2.99
TPSA159.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-disulfonic acid?
The IUPAC name of 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-disulfonic acid (CID 6451427) is 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-disulfonic acid.
What is the SMILES notation for 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-disulfonic acid?
The canonical SMILES for 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-disulfonic acid is Cn1c(=O)cc2c3c(c(Nc4ccc(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.
What is the InChIKey of 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-disulfonic acid?
The InChIKey is CJIMOZJGGNVXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O8S2/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).
What are the key properties of 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-disulfonic acid?
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-disulfonic acid has a molecular weight of 512.52 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-disulfonic acid is sourced from PubChem (CID 6451427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).