6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid

C32H22N2O14S4 — CID 21053607

IUPAC6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
SMILESO=C(Nc1ccc2c(S(=O)(=O)O)cc(SOOO)cc2c1)c1ccc2ccc(C(=O)Nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3)cc2c1
InChIInChI=1S/C32H22N2O14S4/c35-31(33-23-5-7-27-21(11-23)13-25(49-48-47-37)15-29(27)51(41,42)43)18-3-1-17-2-4-19(10-20(17)9-18)32(36)34-24-6-8-28-22(12-24)14-26(50(38,39)40)16-30(28)52(44,45)46/h1-16,37H,(H,33,35)(H,34,36)(H,38,39,40)(H,41,42,43)(H,44,45,46)
InChIKeyMYHAQESAUBENDT-UHFFFAOYSA-N
MW786.80 g/mol
LogP5.82
Rot. Bonds10

About 6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid

6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid (PubChem CID 21053607) has the molecular formula C32H22N2O14S4 and a molecular weight of 786.80 g/mol. Its IUPAC name is 6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
PubChem CID21053607
Molecular FormulaC32H22N2O14S4
Molecular Weight786.80 g/mol
Exact Mass786.00
IUPAC Name6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
SMILESO=C(Nc1ccc2c(S(=O)(=O)O)cc(SOOO)cc2c1)c1ccc2ccc(C(=O)Nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3)cc2c1
InChIInChI=1S/C32H22N2O14S4/c35-31(33-23-5-7-27-21(11-23)13-25(49-48-47-37)15-29(27)51(41,42)43)18-3-1-17-2-4-19(10-20(17)9-18)32(36)34-24-6-8-28-22(12-24)14-26(50(38,39)40)16-30(28)52(44,45)46/h1-16,37H,(H,33,35)(H,34,36)(H,38,39,40)(H,41,42,43)(H,44,45,46)
InChIKeyMYHAQESAUBENDT-UHFFFAOYSA-N
XLogP5.82
TPSA260.00 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500786.80
LogP ≤ 55.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 21053589
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
6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate
CID 58716207
6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 59085170
CID 86736206
CID 86736206
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
6-[[2-[[5,7-bis(trioxidanylsulfanyl)naphthalen-2-yl]amino]pyrimidin-4-yl]amino]naphthalene-1,3-disulfonic acid
CID 20615617
6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid
CID 58716216
6-[[6-[(7-methyl-5-sulfonaphthalen-2-yl)amino]-4-sulfanylidene-1H-1,3,5-triazin-2-yl]amino]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 20654817
CID 170845603
CID 170845603
tetrasodium;6-[[7-[(5,8-disulfonatonaphthalen-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,4-disulfonate
CID 21053612
6-(ethylamino)naphthalene-1,3-disulfonic acid
CID 139646524

Frequently Asked Questions

What is the IUPAC name of 6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid?
The IUPAC name of 6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid (CID 21053607) is 6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid?
The canonical SMILES for 6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid is O=C(Nc1ccc2c(S(=O)(=O)O)cc(SOOO)cc2c1)c1ccc2ccc(C(=O)Nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3)cc2c1.
What is the InChIKey of 6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid?
The InChIKey is MYHAQESAUBENDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O14S4/c35-31(33-23-5-7-27-21(11-23)13-25(49-48-47-37)15-29(27)51(41,42)43)18-3-1-17-2-4-19(10-20(17)9-18)32(36)34-24-6-8-28-22(12-24)14-26(50(38,39)40)16-30(28)52(44,45)46/h1-16,37H,(H,33,35)(H,34,36)(H,38,39,40)(H,41,42,43)(H,44,45,46).
What are the key properties of 6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid?
6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid has a molecular weight of 786.80 g/mol, XLogP of 5.82, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 21053607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).