disodium;2-[[4-[(3-aminobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate

C23H18N4Na2O8S2 — CID 135340905

IUPACdisodium;2-[[4-[(3-aminobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate
SMILESCn1cc(NC(=O)c2cccc(N)c2)cc1C(=O)Nc1ccc2c(S(=O)(=O)[O-])cccc2c1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C23H20N4O8S2.2Na/c1-27-12-15(25-22(28)13-4-2-5-14(24)10-13)11-19(27)23(29)26-18-9-8-16-17(21(18)37(33,34)35)6-3-7-20(16)36(30,31)32;;/h2-12H,24H2,1H3,(H,25,28)(H,26,29)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2
InChIKeySPZJRNVNYGFIFS-UHFFFAOYSA-L
MW588.53 g/mol
LogP-3.92
Rot. Bonds6

About disodium;2-[[4-[(3-aminobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate

disodium;2-[[4-[(3-aminobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate (PubChem CID 135340905) has the molecular formula C23H18N4Na2O8S2 and a molecular weight of 588.53 g/mol. Its IUPAC name is disodium;2-[[4-[(3-aminobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate.

Molecular Properties

Compound Namedisodium;2-[[4-[(3-aminobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate
PubChem CID135340905
Molecular FormulaC23H18N4Na2O8S2
Molecular Weight588.53 g/mol
Exact Mass588.04
IUPAC Namedisodium;2-[[4-[(3-aminobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate
SMILESCn1cc(NC(=O)c2cccc(N)c2)cc1C(=O)Nc1ccc2c(S(=O)(=O)[O-])cccc2c1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C23H20N4O8S2.2Na/c1-27-12-15(25-22(28)13-4-2-5-14(24)10-13)11-19(27)23(29)26-18-9-8-16-17(21(18)37(33,34)35)6-3-7-20(16)36(30,31)32;;/h2-12H,24H2,1H3,(H,25,28)(H,26,29)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2
InChIKeySPZJRNVNYGFIFS-UHFFFAOYSA-L
XLogP-3.92
TPSA203.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.53
LogP ≤ 5-3.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;2-[[4-[(3-aminobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate?
The IUPAC name of disodium;2-[[4-[(3-aminobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate (CID 135340905) is disodium;2-[[4-[(3-aminobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate.
What is the SMILES notation for disodium;2-[[4-[(3-aminobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate?
The canonical SMILES for disodium;2-[[4-[(3-aminobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate is Cn1cc(NC(=O)c2cccc(N)c2)cc1C(=O)Nc1ccc2c(S(=O)(=O)[O-])cccc2c1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[[4-[(3-aminobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate?
The InChIKey is SPZJRNVNYGFIFS-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H20N4O8S2.2Na/c1-27-12-15(25-22(28)13-4-2-5-14(24)10-13)11-19(27)23(29)26-18-9-8-16-17(21(18)37(33,34)35)6-3-7-20(16)36(30,31)32;;/h2-12H,24H2,1H3,(H,25,28)(H,26,29)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2.
What are the key properties of disodium;2-[[4-[(3-aminobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate?
disodium;2-[[4-[(3-aminobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate has a molecular weight of 588.53 g/mol, XLogP of -3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[[4-[(3-aminobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate is sourced from PubChem (CID 135340905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).