sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate

C18H15N2NaO10S3 — CID 90661305

IUPACsodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c23)cc1N.[Na+]
InChIInChI=1S/C18H16N2O10S3.Na/c1-9-2-3-10(6-13(9)19)18(21)20-14-4-5-15(32(25,26)27)12-7-11(31(22,23)24)8-16(17(12)14)33(28,29)30;/h2-8H,19H2,1H3,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30);/q;+1/p-1
InChIKeyQQLBHJSIIHPMIN-UHFFFAOYSA-M
MW538.51 g/mol
LogP-1.62
Rot. Bonds5

About sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate

sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate (PubChem CID 90661305) has the molecular formula C18H15N2NaO10S3 and a molecular weight of 538.51 g/mol. Its IUPAC name is sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate
PubChem CID90661305
Molecular FormulaC18H15N2NaO10S3
Molecular Weight538.51 g/mol
Exact Mass537.98
IUPAC Namesodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c23)cc1N.[Na+]
InChIInChI=1S/C18H16N2O10S3.Na/c1-9-2-3-10(6-13(9)19)18(21)20-14-4-5-15(32(25,26)27)12-7-11(31(22,23)24)8-16(17(12)14)33(28,29)30;/h2-8H,19H2,1H3,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30);/q;+1/p-1
InChIKeyQQLBHJSIIHPMIN-UHFFFAOYSA-M
XLogP-1.62
TPSA221.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23332438
8-[[3-[[3-amino-5-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 86736075
8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 11498149
8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 23346030
8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid
CID 118717106
4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid
CID 21491240
trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441698
8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 177289223
tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate
CID 158915536
tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441451
8-[[3-[[3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 4466
8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 58241245

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate?
The IUPAC name of sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate (CID 90661305) is sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate.
What is the SMILES notation for sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate?
The canonical SMILES for sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)O)c23)cc1N.[Na+].
What is the InChIKey of sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate?
The InChIKey is QQLBHJSIIHPMIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16N2O10S3.Na/c1-9-2-3-10(6-13(9)19)18(21)20-14-4-5-15(32(25,26)27)12-7-11(31(22,23)24)8-16(17(12)14)33(28,29)30;/h2-8H,19H2,1H3,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate?
sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate has a molecular weight of 538.51 g/mol, XLogP of -1.62, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate is sourced from PubChem (CID 90661305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).