sodium;4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid;hydrochloride

C16H16ClN3NaO7S2+ — CID 54600931

IUPACsodium;4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid;hydrochloride
SMILESCl.Cn1cc(N)cc1C(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc12.[Na+]
InChIInChI=1S/C16H15N3O7S2.ClH.Na/c1-19-8-9(17)6-14(19)16(20)18-13-4-5-15(28(24,25)26)12-7-10(27(21,22)23)2-3-11(12)13;;/h2-8H,17H2,1H3,(H,18,20)(H,21,22,23)(H,24,25,26);1H;/q;;+1
InChIKeySOOQGFIWQLVDGU-UHFFFAOYSA-N
MW484.90 g/mol
LogP-1.07
Rot. Bonds4

About sodium;4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid;hydrochloride

sodium;4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid;hydrochloride (PubChem CID 54600931) has the molecular formula C16H16ClN3NaO7S2+ and a molecular weight of 484.90 g/mol. Its IUPAC name is sodium;4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid;hydrochloride.

Molecular Properties

Compound Namesodium;4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid;hydrochloride
PubChem CID54600931
Molecular FormulaC16H16ClN3NaO7S2+
Molecular Weight484.90 g/mol
Exact Mass484.00
IUPAC Namesodium;4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid;hydrochloride
SMILESCl.Cn1cc(N)cc1C(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc12.[Na+]
InChIInChI=1S/C16H15N3O7S2.ClH.Na/c1-19-8-9(17)6-14(19)16(20)18-13-4-5-15(28(24,25)26)12-7-10(27(21,22)23)2-3-11(12)13;;/h2-8H,17H2,1H3,(H,18,20)(H,21,22,23)(H,24,25,26);1H;/q;;+1
InChIKeySOOQGFIWQLVDGU-UHFFFAOYSA-N
XLogP-1.07
TPSA168.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.90
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid;hydrochloride?
The IUPAC name of sodium;4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid;hydrochloride (CID 54600931) is sodium;4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid;hydrochloride.
What is the SMILES notation for sodium;4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid;hydrochloride?
The canonical SMILES for sodium;4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid;hydrochloride is Cl.Cn1cc(N)cc1C(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc12.[Na+].
What is the InChIKey of sodium;4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid;hydrochloride?
The InChIKey is SOOQGFIWQLVDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7S2.ClH.Na/c1-19-8-9(17)6-14(19)16(20)18-13-4-5-15(28(24,25)26)12-7-10(27(21,22)23)2-3-11(12)13;;/h2-8H,17H2,1H3,(H,18,20)(H,21,22,23)(H,24,25,26);1H;/q;;+1.
What are the key properties of sodium;4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid;hydrochloride?
sodium;4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid;hydrochloride has a molecular weight of 484.90 g/mol, XLogP of -1.07, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid;hydrochloride is sourced from PubChem (CID 54600931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).