3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid

C18H14N2O10S2 — CID 23335900

IUPAC3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid
SMILESNc1cc(C(=O)O)cc(C(=O)Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c1
InChIInChI=1S/C18H14N2O10S2/c19-11-2-9(1-10(3-11)18(23)24)17(22)20-14-6-12(31(25,26)27)4-8-5-13(32(28,29)30)7-15(21)16(8)14/h1-7,21H,19H2,(H,20,22)(H,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyCCWSRFPRPBZHAU-UHFFFAOYSA-N
MW482.45 g/mol
LogP1.57
Rot. Bonds5

About 3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid

3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid (PubChem CID 23335900) has the molecular formula C18H14N2O10S2 and a molecular weight of 482.45 g/mol. Its IUPAC name is 3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid
PubChem CID23335900
Molecular FormulaC18H14N2O10S2
Molecular Weight482.45 g/mol
Exact Mass482.01
IUPAC Name3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid
SMILESNc1cc(C(=O)O)cc(C(=O)Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c1
InChIInChI=1S/C18H14N2O10S2/c19-11-2-9(1-10(3-11)18(23)24)17(22)20-14-6-12(31(25,26)27)4-8-5-13(32(28,29)30)7-15(21)16(8)14/h1-7,21H,19H2,(H,20,22)(H,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyCCWSRFPRPBZHAU-UHFFFAOYSA-N
XLogP1.57
TPSA221.39 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.45
LogP ≤ 51.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

CID 173449567
CID 173449567
5-[(3-aminobenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 23348123
4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 102295742
4-hydroxy-5-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
CID 89248693
4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
CID 89248690
Chromotropic acid sodium salt
CID 88518702
4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid
CID 170524161
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 3018000
4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 23320334
7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid
CID 56973887
4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid
CID 23348088
4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 57198974

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid?
The IUPAC name of 3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid (CID 23335900) is 3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid?
The canonical SMILES for 3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid is Nc1cc(C(=O)O)cc(C(=O)Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c1.
What is the InChIKey of 3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid?
The InChIKey is CCWSRFPRPBZHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O10S2/c19-11-2-9(1-10(3-11)18(23)24)17(22)20-14-6-12(31(25,26)27)4-8-5-13(32(28,29)30)7-15(21)16(8)14/h1-7,21H,19H2,(H,20,22)(H,23,24)(H,25,26,27)(H,28,29,30).
What are the key properties of 3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid?
3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid has a molecular weight of 482.45 g/mol, XLogP of 1.57, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 23335900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).