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

C24H20N4Na2O8S2 — CID 135340887

IUPACdisodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate
SMILESCc1ccc(C(=O)Nc2ccc3c(S(=O)(=O)[O-])cccc3c2S(=O)(=O)[O-])cc1NC(=O)c1cc(N)cn1C.[Na+].[Na+]
InChIInChI=1S/C24H22N4O8S2.2Na/c1-13-6-7-14(10-19(13)27-24(30)20-11-15(25)12-28(20)2)23(29)26-18-9-8-16-17(22(18)38(34,35)36)4-3-5-21(16)37(31,32)33;;/h3-12H,25H2,1-2H3,(H,26,29)(H,27,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2
InChIKeyICEBEFLODDDCJW-UHFFFAOYSA-L
MW602.56 g/mol
LogP-3.61
Rot. Bonds6

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

disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate (PubChem CID 135340887) has the molecular formula C24H20N4Na2O8S2 and a molecular weight of 602.56 g/mol. Its IUPAC name is disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate.

Molecular Properties

Compound Namedisodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate
PubChem CID135340887
Molecular FormulaC24H20N4Na2O8S2
Molecular Weight602.56 g/mol
Exact Mass602.05
IUPAC Namedisodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate
SMILESCc1ccc(C(=O)Nc2ccc3c(S(=O)(=O)[O-])cccc3c2S(=O)(=O)[O-])cc1NC(=O)c1cc(N)cn1C.[Na+].[Na+]
InChIInChI=1S/C24H22N4O8S2.2Na/c1-13-6-7-14(10-19(13)27-24(30)20-11-15(25)12-28(20)2)23(29)26-18-9-8-16-17(22(18)38(34,35)36)4-3-5-21(16)37(31,32)33;;/h3-12H,25H2,1-2H3,(H,26,29)(H,27,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2
InChIKeyICEBEFLODDDCJW-UHFFFAOYSA-L
XLogP-3.61
TPSA203.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.56
LogP ≤ 5-3.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate?
The IUPAC name of disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate (CID 135340887) is disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate.
What is the SMILES notation for disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate?
The canonical SMILES for disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate is Cc1ccc(C(=O)Nc2ccc3c(S(=O)(=O)[O-])cccc3c2S(=O)(=O)[O-])cc1NC(=O)c1cc(N)cn1C.[Na+].[Na+].
What is the InChIKey of disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate?
The InChIKey is ICEBEFLODDDCJW-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H22N4O8S2.2Na/c1-13-6-7-14(10-19(13)27-24(30)20-11-15(25)12-28(20)2)23(29)26-18-9-8-16-17(22(18)38(34,35)36)4-3-5-21(16)37(31,32)33;;/h3-12H,25H2,1-2H3,(H,26,29)(H,27,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2.
What are the key properties of disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate?
disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate has a molecular weight of 602.56 g/mol, XLogP of -3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate is sourced from PubChem (CID 135340887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).