disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-sulfonaphthalene-1-sulfonate;chloride

C23H19ClN4Na2O8S2 — CID 139667043

IUPACdisodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-sulfonaphthalene-1-sulfonate;chloride
SMILESCn1cc(N)cc1C(=O)Nc1cccc(C(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)[O-])c1.[Cl-].[Na+].[Na+]
InChIInChI=1S/C23H20N4O8S2.ClH.2Na/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);1H;;/q;;2*+1/p-2
InChIKeyJLZCEYYCAIFXHI-UHFFFAOYSA-L
MW624.99 g/mol
LogP-6.57
Rot. Bonds6

About disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-sulfonaphthalene-1-sulfonate;chloride

disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-sulfonaphthalene-1-sulfonate;chloride (PubChem CID 139667043) has the molecular formula C23H19ClN4Na2O8S2 and a molecular weight of 624.99 g/mol. Its IUPAC name is disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-sulfonaphthalene-1-sulfonate;chloride.

Molecular Properties

Compound Namedisodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-sulfonaphthalene-1-sulfonate;chloride
PubChem CID139667043
Molecular FormulaC23H19ClN4Na2O8S2
Molecular Weight624.99 g/mol
Exact Mass624.01
IUPAC Namedisodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-sulfonaphthalene-1-sulfonate;chloride
SMILESCn1cc(N)cc1C(=O)Nc1cccc(C(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)[O-])c1.[Cl-].[Na+].[Na+]
InChIInChI=1S/C23H20N4O8S2.ClH.2Na/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);1H;;/q;;2*+1/p-2
InChIKeyJLZCEYYCAIFXHI-UHFFFAOYSA-L
XLogP-6.57
TPSA200.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.99
LogP ≤ 5-6.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-sulfonaphthalene-1-sulfonate;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]naphthalene-1,5-disulfonic acid
CID 139667044
disodium;2-[[4-[(3-aminobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate
CID 135340905
disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate
CID 135340887
2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid
CID 21432863
2-[[4-[[3-[[3-[[5-[(1,5-disulfonaphthalen-2-yl)carbamoyl]-1,2-dimethylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1,5-dimethylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonic acid
CID 135340914
sodium;4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid;hydrochloride
CID 54600931
4-amino-N-(4-carbamoylphenyl)-1-methylpyrrole-2-carboxamide
CID 43642890
8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid
CID 58091300
5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031698
2-[(4-aminobenzoyl)amino]-5-hydroxynaphthalene-1-sulfonic acid
CID 23348095
3-[[4-[(4,8-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,5-disulfonic acid
CID 21053518
5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 20564527

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-sulfonaphthalene-1-sulfonate;chloride?
The IUPAC name of disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-sulfonaphthalene-1-sulfonate;chloride (CID 139667043) is disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-sulfonaphthalene-1-sulfonate;chloride.
What is the SMILES notation for disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-sulfonaphthalene-1-sulfonate;chloride?
The canonical SMILES for disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-sulfonaphthalene-1-sulfonate;chloride is Cn1cc(N)cc1C(=O)Nc1cccc(C(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)[O-])c1.[Cl-].[Na+].[Na+].
What is the InChIKey of disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-sulfonaphthalene-1-sulfonate;chloride?
The InChIKey is JLZCEYYCAIFXHI-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H20N4O8S2.ClH.2Na/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);1H;;/q;;2*+1/p-2.
What are the key properties of disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-sulfonaphthalene-1-sulfonate;chloride?
disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-sulfonaphthalene-1-sulfonate;chloride has a molecular weight of 624.99 g/mol, XLogP of -6.57, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-5-sulfonaphthalene-1-sulfonate;chloride is sourced from PubChem (CID 139667043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).