CID 173453133

C48H52N4Na2O12S2 — CID 173453133

IUPAC—
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(OC(=O)Nc3ccc(/N=N/c4c(O)c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)ccc45)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1.[Na].[Na]
InChIInChI=1S/C48H52N4O12S2.2Na/c1-7-47(3,4)30-15-22-39(38(27-30)48(5,6)8-2)63-24-12-11-23-49-45(55)37-28-40(35-13-9-10-14-36(35)43(37)53)64-46(56)50-31-16-18-32(19-17-31)51-52-42-34-21-20-33(65(57,58)59)25-29(34)26-41(44(42)54)66(60,61)62;;/h9-10,13-22,25-28,53-54H,7-8,11-12,23-24H2,1-6H3,(H,49,55)(H,50,56)(H,57,58,59)(H,60,61,62);;/b52-51+;;
InChIKeyPDFVJCNSOVWEBL-CWYBRPEOSA-N
MW987.07 g/mol
LogP10.13
Rot. Bonds17

About CID 173453133

CID 173453133 (PubChem CID 173453133) has the molecular formula C48H52N4Na2O12S2 and a molecular weight of 987.07 g/mol.

Molecular Properties

Compound NameCID 173453133
PubChem CID173453133
Molecular FormulaC48H52N4Na2O12S2
Molecular Weight987.07 g/mol
Exact Mass986.28
IUPAC Name—
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(OC(=O)Nc3ccc(/N=N/c4c(O)c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)ccc45)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1.[Na].[Na]
InChIInChI=1S/C48H52N4O12S2.2Na/c1-7-47(3,4)30-15-22-39(38(27-30)48(5,6)8-2)63-24-12-11-23-49-45(55)37-28-40(35-13-9-10-14-36(35)43(37)53)64-46(56)50-31-16-18-32(19-17-31)51-52-42-34-21-20-33(65(57,58)59)25-29(34)26-41(44(42)54)66(60,61)62;;/h9-10,13-22,25-28,53-54H,7-8,11-12,23-24H2,1-6H3,(H,49,55)(H,50,56)(H,57,58,59)(H,60,61,62);;/b52-51+;;
InChIKeyPDFVJCNSOVWEBL-CWYBRPEOSA-N
XLogP10.13
TPSA250.58 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500987.07
LogP ≤ 510.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 139685288
4-[(4-acetamidophenyl)sulfonylamino]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide
CID 12525040
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide
CID 14028667
2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid
CID 70579414
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide
CID 135571056
[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate
CID 21412885
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide
CID 91696288
(3Z)-5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid;bis(pyridine)
CID 5485938
4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide
CID 3023309
2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate
CID 18731365
4-[(4-tert-butylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136912425
4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide
CID 20528643

Frequently Asked Questions

What is the IUPAC name of CID 173453133?
The IUPAC name of CID 173453133 (CID 173453133) is not available.
What is the SMILES notation for CID 173453133?
The canonical SMILES for CID 173453133 is CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(OC(=O)Nc3ccc(/N=N/c4c(O)c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)ccc45)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1.[Na].[Na].
What is the InChIKey of CID 173453133?
The InChIKey is PDFVJCNSOVWEBL-CWYBRPEOSA-N. The full InChI is InChI=1S/C48H52N4O12S2.2Na/c1-7-47(3,4)30-15-22-39(38(27-30)48(5,6)8-2)63-24-12-11-23-49-45(55)37-28-40(35-13-9-10-14-36(35)43(37)53)64-46(56)50-31-16-18-32(19-17-31)51-52-42-34-21-20-33(65(57,58)59)25-29(34)26-41(44(42)54)66(60,61)62;;/h9-10,13-22,25-28,53-54H,7-8,11-12,23-24H2,1-6H3,(H,49,55)(H,50,56)(H,57,58,59)(H,60,61,62);;/b52-51+;;.
What are the key properties of CID 173453133?
CID 173453133 has a molecular weight of 987.07 g/mol, XLogP of 10.13, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173453133 is sourced from PubChem (CID 173453133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).