6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid

C30H20N2O9S — CID 58716216

IUPAC6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(NC(=O)c3cc(C(=O)Nc4ccc5cc(C(=O)O)ccc5c4)cc(S(=O)(=O)O)c3)ccc2c1
InChIInChI=1S/C30H20N2O9S/c33-27(31-24-7-5-16-9-20(29(35)36)3-1-18(16)12-24)22-11-23(15-26(14-22)42(39,40)41)28(34)32-25-8-6-17-10-21(30(37)38)4-2-19(17)13-25/h1-15H,(H,31,33)(H,32,34)(H,35,36)(H,37,38)(H,39,40,41)
InChIKeySFNHMHGEXXMUGJ-UHFFFAOYSA-N
MW584.56 g/mol
LogP5.14
Rot. Bonds7

About 6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid

6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid (PubChem CID 58716216) has the molecular formula C30H20N2O9S and a molecular weight of 584.56 g/mol. Its IUPAC name is 6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid
PubChem CID58716216
Molecular FormulaC30H20N2O9S
Molecular Weight584.56 g/mol
Exact Mass584.09
IUPAC Name6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(NC(=O)c3cc(C(=O)Nc4ccc5cc(C(=O)O)ccc5c4)cc(S(=O)(=O)O)c3)ccc2c1
InChIInChI=1S/C30H20N2O9S/c33-27(31-24-7-5-16-9-20(29(35)36)3-1-18(16)12-24)22-11-23(15-26(14-22)42(39,40)41)28(34)32-25-8-6-17-10-21(30(37)38)4-2-19(17)13-25/h1-15H,(H,31,33)(H,32,34)(H,35,36)(H,37,38)(H,39,40,41)
InChIKeySFNHMHGEXXMUGJ-UHFFFAOYSA-N
XLogP5.14
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 55.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(phenylcarbamoyl)naphthalene-2-carboxylic acid
CID 57390877
6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 88804635
N-naphthalen-2-yl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2315784
N-naphthalen-2-yl-4-piperidin-1-ylsulfonylbenzamide
CID 4081261
6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid
CID 58716243
CID 86736206
CID 86736206
N-naphthalen-2-yl-4-sulfamoylbenzamide
CID 24638963
5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031705
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
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
CID 67200510
CID 67200510

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid (CID 58716216) is 6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(NC(=O)c3cc(C(=O)Nc4ccc5cc(C(=O)O)ccc5c4)cc(S(=O)(=O)O)c3)ccc2c1.
What is the InChIKey of 6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid?
The InChIKey is SFNHMHGEXXMUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O9S/c33-27(31-24-7-5-16-9-20(29(35)36)3-1-18(16)12-24)22-11-23(15-26(14-22)42(39,40)41)28(34)32-25-8-6-17-10-21(30(37)38)4-2-19(17)13-25/h1-15H,(H,31,33)(H,32,34)(H,35,36)(H,37,38)(H,39,40,41).
What are the key properties of 6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid?
6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid has a molecular weight of 584.56 g/mol, XLogP of 5.14, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 58716216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).