2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]naphthalene-1,5-disulfonic acid

C23H20N4O8S2 — CID 139667044

IUPAC2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]naphthalene-1,5-disulfonic acid
SMILESCn1cc(N)cc1C(=O)Nc1cccc(C(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)O)c1
InChIInChI=1S/C23H20N4O8S2/c1-27-12-14(24)11-19(27)23(29)25-15-5-2-4-13(10-15)22(28)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,25,29)(H,26,28)(H,30,31,32)(H,33,34,35)
InChIKeyYKRQWQASIPIEDH-UHFFFAOYSA-N
MW544.57 g/mol
LogP2.76
Rot. Bonds6

About 2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]naphthalene-1,5-disulfonic acid

2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]naphthalene-1,5-disulfonic acid (PubChem CID 139667044) has the molecular formula C23H20N4O8S2 and a molecular weight of 544.57 g/mol. Its IUPAC name is 2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]naphthalene-1,5-disulfonic acid
PubChem CID139667044
Molecular FormulaC23H20N4O8S2
Molecular Weight544.57 g/mol
Exact Mass544.07
IUPAC Name2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]naphthalene-1,5-disulfonic acid
SMILESCn1cc(N)cc1C(=O)Nc1cccc(C(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)O)c1
InChIInChI=1S/C23H20N4O8S2/c1-27-12-14(24)11-19(27)23(29)25-15-5-2-4-13(10-15)22(28)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,25,29)(H,26,28)(H,30,31,32)(H,33,34,35)
InChIKeyYKRQWQASIPIEDH-UHFFFAOYSA-N
XLogP2.76
TPSA197.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.57
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]naphthalene-1,5-disulfonic acid?
The IUPAC name of 2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]naphthalene-1,5-disulfonic acid (CID 139667044) is 2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]naphthalene-1,5-disulfonic acid?
The canonical SMILES for 2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]naphthalene-1,5-disulfonic acid is Cn1cc(N)cc1C(=O)Nc1cccc(C(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)O)c1.
What is the InChIKey of 2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]naphthalene-1,5-disulfonic acid?
The InChIKey is YKRQWQASIPIEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O8S2/c1-27-12-14(24)11-19(27)23(29)25-15-5-2-4-13(10-15)22(28)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,25,29)(H,26,28)(H,30,31,32)(H,33,34,35).
What are the key properties of 2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]naphthalene-1,5-disulfonic acid?
2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]naphthalene-1,5-disulfonic acid has a molecular weight of 544.57 g/mol, XLogP of 2.76, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 139667044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).