8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid

C19H18N2O11S3 — CID 11498149

IUPAC8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
SMILESCOCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1N
InChIInChI=1S/C19H18N2O11S3/c1-32-9-11-3-2-10(6-14(11)20)19(22)21-15-4-5-16(34(26,27)28)13-7-12(33(23,24)25)8-17(18(13)15)35(29,30)31/h2-8H,9,20H2,1H3,(H,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)
InChIKeyRWSFTPHNFWXCPP-UHFFFAOYSA-N
MW546.56 g/mol
LogP1.56
Rot. Bonds7

About 8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid

8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid (PubChem CID 11498149) has the molecular formula C19H18N2O11S3 and a molecular weight of 546.56 g/mol. Its IUPAC name is 8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

Compound Name8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
PubChem CID11498149
Molecular FormulaC19H18N2O11S3
Molecular Weight546.56 g/mol
Exact Mass546.01
IUPAC Name8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
SMILESCOCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1N
InChIInChI=1S/C19H18N2O11S3/c1-32-9-11-3-2-10(6-14(11)20)19(22)21-15-4-5-16(34(26,27)28)13-7-12(33(23,24)25)8-17(18(13)15)35(29,30)31/h2-8H,9,20H2,1H3,(H,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)
InChIKeyRWSFTPHNFWXCPP-UHFFFAOYSA-N
XLogP1.56
TPSA227.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.56
LogP ≤ 51.56
H-Bond Donors ≤ 55
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

sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate
CID 90661305
trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441698
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-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23332438
8-[[3-[[3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 4466
tetrasodium;8-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441451
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-[[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
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 3018000
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
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
8-[[2-(4-aminophenyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 122674674

Frequently Asked Questions

What is the IUPAC name of 8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
The IUPAC name of 8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid (CID 11498149) is 8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid.
What is the SMILES notation for 8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
The canonical SMILES for 8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid is COCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1N.
What is the InChIKey of 8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
The InChIKey is RWSFTPHNFWXCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O11S3/c1-32-9-11-3-2-10(6-14(11)20)19(22)21-15-4-5-16(34(26,27)28)13-7-12(33(23,24)25)8-17(18(13)15)35(29,30)31/h2-8H,9,20H2,1H3,(H,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31).
What are the key properties of 8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid?
8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid has a molecular weight of 546.56 g/mol, XLogP of 1.56, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 11498149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).