sodium 5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]-4-methyl-7-sulfonaphthalene-2-sulfonate

C26H21N2NaO8S2 — CID 165061253

IUPACsodium 5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]-4-methyl-7-sulfonaphthalene-2-sulfonate
SMILESCc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(NCCCN3C(=O)c4cccc5cccc(c45)C3=O)c12.[Na+]
InChIInChI=1S/C26H22N2O8S2.Na/c1-15-11-18(37(31,32)33)12-17-13-19(38(34,35)36)14-22(23(15)17)27-9-4-10-28-25(29)20-7-2-5-16-6-3-8-21(24(16)20)26(28)30;/h2-3,5-8,11-14,27H,4,9-10H2,1H3,(H,31,32,33)(H,34,35,36);/q;+1/p-1
InChIKeyIKAINXXNYJOMBS-UHFFFAOYSA-M
MW576.58 g/mol
LogP0.55
Rot. Bonds7

About sodium 5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]-4-methyl-7-sulfonaphthalene-2-sulfonate

sodium 5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]-4-methyl-7-sulfonaphthalene-2-sulfonate (PubChem CID 165061253) has the molecular formula C26H21N2NaO8S2 and a molecular weight of 576.58 g/mol. Its IUPAC name is sodium 5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]-4-methyl-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]-4-methyl-7-sulfonaphthalene-2-sulfonate
PubChem CID165061253
Molecular FormulaC26H21N2NaO8S2
Molecular Weight576.58 g/mol
Exact Mass576.06
IUPAC Namesodium 5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]-4-methyl-7-sulfonaphthalene-2-sulfonate
SMILESCc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(NCCCN3C(=O)c4cccc5cccc(c45)C3=O)c12.[Na+]
InChIInChI=1S/C26H22N2O8S2.Na/c1-15-11-18(37(31,32)33)12-17-13-19(38(34,35)36)14-22(23(15)17)27-9-4-10-28-25(29)20-7-2-5-16-6-3-8-21(24(16)20)26(28)30;/h2-3,5-8,11-14,27H,4,9-10H2,1H3,(H,31,32,33)(H,34,35,36);/q;+1/p-1
InChIKeyIKAINXXNYJOMBS-UHFFFAOYSA-M
XLogP0.55
TPSA160.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.58
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]-4-methyl-7-sulfonaphthalene-2-sulfonate?
The IUPAC name of sodium 5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]-4-methyl-7-sulfonaphthalene-2-sulfonate (CID 165061253) is sodium 5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]-4-methyl-7-sulfonaphthalene-2-sulfonate.
What is the SMILES notation for sodium 5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]-4-methyl-7-sulfonaphthalene-2-sulfonate?
The canonical SMILES for sodium 5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]-4-methyl-7-sulfonaphthalene-2-sulfonate is Cc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)cc(NCCCN3C(=O)c4cccc5cccc(c45)C3=O)c12.[Na+].
What is the InChIKey of sodium 5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]-4-methyl-7-sulfonaphthalene-2-sulfonate?
The InChIKey is IKAINXXNYJOMBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22N2O8S2.Na/c1-15-11-18(37(31,32)33)12-17-13-19(38(34,35)36)14-22(23(15)17)27-9-4-10-28-25(29)20-7-2-5-16-6-3-8-21(24(16)20)26(28)30;/h2-3,5-8,11-14,27H,4,9-10H2,1H3,(H,31,32,33)(H,34,35,36);/q;+1/p-1.
What are the key properties of sodium 5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]-4-methyl-7-sulfonaphthalene-2-sulfonate?
sodium 5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]-4-methyl-7-sulfonaphthalene-2-sulfonate has a molecular weight of 576.58 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]-4-methyl-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 165061253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).