8-hydroxy-4-[4-[[4-[(5-hydroxy-4-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid

C37H30N4O11S2 — CID 20564641

IUPAC8-hydroxy-4-[4-[[4-[(5-hydroxy-4-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid
SMILESCc1cc(Nc2ccc(S(=O)(=O)O)c3c(O)cccc23)ccc1C(=O)NC(=O)NC(=O)c1ccc(Nc2ccc(S(=O)(=O)O)c3c(O)cccc23)cc1C
InChIInChI=1S/C37H30N4O11S2/c1-19-17-21(38-27-13-15-31(53(47,48)49)33-25(27)5-3-7-29(33)42)9-11-23(19)35(44)40-37(46)41-36(45)24-12-10-22(18-20(24)2)39-28-14-16-32(54(50,51)52)34-26(28)6-4-8-30(34)43/h3-18,38-39,42-43H,1-2H3,(H,47,48,49)(H,50,51,52)(H2,40,41,44,45,46)
InChIKeyYSQRSCHZIKODAG-UHFFFAOYSA-N
MW770.80 g/mol
LogP6.28
Rot. Bonds8

About 8-hydroxy-4-[4-[[4-[(5-hydroxy-4-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid

8-hydroxy-4-[4-[[4-[(5-hydroxy-4-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid (PubChem CID 20564641) has the molecular formula C37H30N4O11S2 and a molecular weight of 770.80 g/mol. Its IUPAC name is 8-hydroxy-4-[4-[[4-[(5-hydroxy-4-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-hydroxy-4-[4-[[4-[(5-hydroxy-4-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid
PubChem CID20564641
Molecular FormulaC37H30N4O11S2
Molecular Weight770.80 g/mol
Exact Mass770.14
IUPAC Name8-hydroxy-4-[4-[[4-[(5-hydroxy-4-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid
SMILESCc1cc(Nc2ccc(S(=O)(=O)O)c3c(O)cccc23)ccc1C(=O)NC(=O)NC(=O)c1ccc(Nc2ccc(S(=O)(=O)O)c3c(O)cccc23)cc1C
InChIInChI=1S/C37H30N4O11S2/c1-19-17-21(38-27-13-15-31(53(47,48)49)33-25(27)5-3-7-29(33)42)9-11-23(19)35(44)40-37(46)41-36(45)24-12-10-22(18-20(24)2)39-28-14-16-32(54(50,51)52)34-26(28)6-4-8-30(34)43/h3-18,38-39,42-43H,1-2H3,(H,47,48,49)(H,50,51,52)(H2,40,41,44,45,46)
InChIKeyYSQRSCHZIKODAG-UHFFFAOYSA-N
XLogP6.28
TPSA248.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500770.80
LogP ≤ 56.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-5-[4-[[4-[(7-hydroxy-5-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid
CID 23348045
8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 54450902
1-hydroxy-5-[5-[[3-[(5-hydroxy-6-sulfonaphthalen-1-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid
CID 20564502
4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid
CID 23348060
4-hydroxy-5-[[4-[[2-[4-[(8-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 88689451
CID 171342060
CID 171342060
4-hydroxy-5-[[4-[[2-[4-[(8-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312722
CID 173448929
CID 173448929
4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid
CID 139603980
sodium;5-anilino-4-hydroxynaphthalene-1-sulfonic acid;hydride
CID 173415601
4-anilinonaphthalene-1-sulfonic acid
CID 23333412
5-hydroxy-6-[[5-[[2-[3-[(1-hydroxy-5-sulfonaphthalen-2-yl)carbamoyl]-4-methylanilino]-2-oxoacetyl]amino]-2-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 88689422

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-4-[4-[[4-[(5-hydroxy-4-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid?
The IUPAC name of 8-hydroxy-4-[4-[[4-[(5-hydroxy-4-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid (CID 20564641) is 8-hydroxy-4-[4-[[4-[(5-hydroxy-4-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-hydroxy-4-[4-[[4-[(5-hydroxy-4-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid?
The canonical SMILES for 8-hydroxy-4-[4-[[4-[(5-hydroxy-4-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid is Cc1cc(Nc2ccc(S(=O)(=O)O)c3c(O)cccc23)ccc1C(=O)NC(=O)NC(=O)c1ccc(Nc2ccc(S(=O)(=O)O)c3c(O)cccc23)cc1C.
What is the InChIKey of 8-hydroxy-4-[4-[[4-[(5-hydroxy-4-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid?
The InChIKey is YSQRSCHZIKODAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O11S2/c1-19-17-21(38-27-13-15-31(53(47,48)49)33-25(27)5-3-7-29(33)42)9-11-23(19)35(44)40-37(46)41-36(45)24-12-10-22(18-20(24)2)39-28-14-16-32(54(50,51)52)34-26(28)6-4-8-30(34)43/h3-18,38-39,42-43H,1-2H3,(H,47,48,49)(H,50,51,52)(H2,40,41,44,45,46).
What are the key properties of 8-hydroxy-4-[4-[[4-[(5-hydroxy-4-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid?
8-hydroxy-4-[4-[[4-[(5-hydroxy-4-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid has a molecular weight of 770.80 g/mol, XLogP of 6.28, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-4-[4-[[4-[(5-hydroxy-4-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 20564641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).