8-[[6-[(3-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]naphthalene-1,3,6-trisulfonic acid

C27H22N4O10S3 — CID 121464459

IUPAC8-[[6-[(3-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]naphthalene-1,3,6-trisulfonic acid
SMILESCc1cc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c2cc(NC(=O)c3cccc(N)c3)ccc2n1
InChIInChI=1S/C27H22N4O10S3/c1-14-7-23(21-11-18(5-6-22(21)29-14)30-27(32)15-3-2-4-17(28)8-15)31-24-12-19(42(33,34)35)9-16-10-20(43(36,37)38)13-25(26(16)24)44(39,40)41/h2-13H,28H2,1H3,(H,29,31)(H,30,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)
InChIKeyOPSDKXPBAFYQRG-UHFFFAOYSA-N
MW658.69 g/mol
LogP4.01
Rot. Bonds7

About 8-[[6-[(3-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]naphthalene-1,3,6-trisulfonic acid

8-[[6-[(3-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]naphthalene-1,3,6-trisulfonic acid (PubChem CID 121464459) has the molecular formula C27H22N4O10S3 and a molecular weight of 658.69 g/mol. Its IUPAC name is 8-[[6-[(3-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-[[6-[(3-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]naphthalene-1,3,6-trisulfonic acid
PubChem CID121464459
Molecular FormulaC27H22N4O10S3
Molecular Weight658.69 g/mol
Exact Mass658.05
IUPAC Name8-[[6-[(3-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]naphthalene-1,3,6-trisulfonic acid
SMILESCc1cc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c2cc(NC(=O)c3cccc(N)c3)ccc2n1
InChIInChI=1S/C27H22N4O10S3/c1-14-7-23(21-11-18(5-6-22(21)29-14)30-27(32)15-3-2-4-17(28)8-15)31-24-12-19(42(33,34)35)9-16-10-20(43(36,37)38)13-25(26(16)24)44(39,40)41/h2-13H,28H2,1H3,(H,29,31)(H,30,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)
InChIKeyOPSDKXPBAFYQRG-UHFFFAOYSA-N
XLogP4.01
TPSA243.15 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 54.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-[[6-[(4-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]naphthalene-1,3,6-trisulfonic acid
CID 121464458
6-[(3-aminobenzoyl)amino]-1-hydroxynaphthalene-2-sulfonic acid
CID 23348211
7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 11788083
4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid
CID 23348088
5-[(3-aminobenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 23348123
8-[(3-aminobenzoyl)amino]-3-hydroxynaphthalene-1-sulfonic acid
CID 23348122
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 3018000
8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid
CID 10772720
8-[(4-amino-2-methylphenyl)sulfonylamino]naphthalene-1,3,6-trisulfonic acid
CID 86736546
5-[(3-aminobenzoyl)amino]-2-hydroxy-3-sulfobenzoic acid
CID 53424613
3-amino-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 43710565
6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 59085170

Frequently Asked Questions

What is the IUPAC name of 8-[[6-[(3-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]naphthalene-1,3,6-trisulfonic acid?
The IUPAC name of 8-[[6-[(3-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]naphthalene-1,3,6-trisulfonic acid (CID 121464459) is 8-[[6-[(3-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]naphthalene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-[[6-[(3-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]naphthalene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-[[6-[(3-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]naphthalene-1,3,6-trisulfonic acid is Cc1cc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c2cc(NC(=O)c3cccc(N)c3)ccc2n1.
What is the InChIKey of 8-[[6-[(3-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]naphthalene-1,3,6-trisulfonic acid?
The InChIKey is OPSDKXPBAFYQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O10S3/c1-14-7-23(21-11-18(5-6-22(21)29-14)30-27(32)15-3-2-4-17(28)8-15)31-24-12-19(42(33,34)35)9-16-10-20(43(36,37)38)13-25(26(16)24)44(39,40)41/h2-13H,28H2,1H3,(H,29,31)(H,30,32)(H,33,34,35)(H,36,37,38)(H,39,40,41).
What are the key properties of 8-[[6-[(3-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]naphthalene-1,3,6-trisulfonic acid?
8-[[6-[(3-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]naphthalene-1,3,6-trisulfonic acid has a molecular weight of 658.69 g/mol, XLogP of 4.01, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-[(3-aminobenzoyl)amino]-2-methylquinolin-4-yl]amino]naphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 121464459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).