hexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate

C44H27N3Na6O25S6 — CID 59106327

IUPAChexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
SMILESCC(=O)Oc1cc(SOO[O-])cc2cc(SOO[O-])cc(NC(=O)c3cc(C(=O)Nc4cc(SOO[O-])cc5cc(S(=O)(=O)[O-])cc(C)c45)cc(C(=O)Nc4cc(S(=O)(=O)[O-])cc5cc(SOO[O-])cc(OC(C)=O)c45)c3)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C44H33N3O25S6.6Na/c1-19-4-32(77(57,58)59)12-23-10-29(74-70-66-54)14-34(39(19)23)45-42(50)25-5-26(43(51)46-35-15-28(73-69-65-53)8-22-9-30(75-71-67-55)16-37(40(22)35)63-20(2)48)7-27(6-25)44(52)47-36-18-33(78(60,61)62)13-24-11-31(76-72-68-56)17-38(41(24)36)64-21(3)49;;;;;;/h4-18,53-56H,1-3H3,(H,45,50)(H,46,51)(H,47,52)(H,57,58,59)(H,60,61,62);;;;;;/q;6*+1/p-6
InChIKeyKRUTUYQJLWAKOS-UHFFFAOYSA-H
MW1328.04 g/mol
LogP-14.18
Rot. Bonds22

About hexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate

hexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate (PubChem CID 59106327) has the molecular formula C44H27N3Na6O25S6 and a molecular weight of 1328.04 g/mol. Its IUPAC name is hexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namehexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
PubChem CID59106327
Molecular FormulaC44H27N3Na6O25S6
Molecular Weight1328.04 g/mol
Exact Mass1326.86
IUPAC Namehexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
SMILESCC(=O)Oc1cc(SOO[O-])cc2cc(SOO[O-])cc(NC(=O)c3cc(C(=O)Nc4cc(SOO[O-])cc5cc(S(=O)(=O)[O-])cc(C)c45)cc(C(=O)Nc4cc(S(=O)(=O)[O-])cc5cc(SOO[O-])cc(OC(C)=O)c45)c3)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C44H33N3O25S6.6Na/c1-19-4-32(77(57,58)59)12-23-10-29(74-70-66-54)14-34(39(19)23)45-42(50)25-5-26(43(51)46-35-15-28(73-69-65-53)8-22-9-30(75-71-67-55)16-37(40(22)35)63-20(2)48)7-27(6-25)44(52)47-36-18-33(78(60,61)62)13-24-11-31(76-72-68-56)17-38(41(24)36)64-21(3)49;;;;;;/h4-18,53-56H,1-3H3,(H,45,50)(H,46,51)(H,47,52)(H,57,58,59)(H,60,61,62);;;;;;/q;6*+1/p-6
InChIKeyKRUTUYQJLWAKOS-UHFFFAOYSA-H
XLogP-14.18
TPSA420.38 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001328.04
LogP ≤ 5-14.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze hexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 20727822
disodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 20578286
5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 169293338
disodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 59940225
6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate
CID 58716207
disodium;5-amino-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 23553841
tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate
CID 58716167
tetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate
CID 21053519
disodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate
CID 88803062
disodium;4-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate
CID 159943215
4-[[3-[[3-[[3-[[5-[[4,6-bis(oxidoperoxysulfanyl)-8-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-oxidoperoxysulfanylnaphthalene-1,7-disulfonate
CID 58766615
disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate
CID 23547346

Frequently Asked Questions

What is the IUPAC name of hexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
The IUPAC name of hexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate (CID 59106327) is hexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate.
What is the SMILES notation for hexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
The canonical SMILES for hexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate is CC(=O)Oc1cc(SOO[O-])cc2cc(SOO[O-])cc(NC(=O)c3cc(C(=O)Nc4cc(SOO[O-])cc5cc(S(=O)(=O)[O-])cc(C)c45)cc(C(=O)Nc4cc(S(=O)(=O)[O-])cc5cc(SOO[O-])cc(OC(C)=O)c45)c3)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
The InChIKey is KRUTUYQJLWAKOS-UHFFFAOYSA-H. The full InChI is InChI=1S/C44H33N3O25S6.6Na/c1-19-4-32(77(57,58)59)12-23-10-29(74-70-66-54)14-34(39(19)23)45-42(50)25-5-26(43(51)46-35-15-28(73-69-65-53)8-22-9-30(75-71-67-55)16-37(40(22)35)63-20(2)48)7-27(6-25)44(52)47-36-18-33(78(60,61)62)13-24-11-31(76-72-68-56)17-38(41(24)36)64-21(3)49;;;;;;/h4-18,53-56H,1-3H3,(H,45,50)(H,46,51)(H,47,52)(H,57,58,59)(H,60,61,62);;;;;;/q;6*+1/p-6.
What are the key properties of hexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
hexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate has a molecular weight of 1328.04 g/mol, XLogP of -14.18, 22 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate is sourced from PubChem (CID 59106327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).