sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate

C46H67N2NaO7S — CID 23684650

IUPACsodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)c2cc(C(=O)NCCCOc3ccc(C(C)(C)CC)cc3C(C)(C)CC)cc(S(=O)(=O)[O-])c2)c(C(C)(C)CC)c1.[Na+]
InChIInChI=1S/C46H68N2O7S.Na/c1-13-43(5,6)34-19-21-39(37(30-34)45(9,10)15-3)54-25-17-23-47-41(49)32-27-33(29-36(28-32)56(51,52)53)42(50)48-24-18-26-55-40-22-20-35(44(7,8)14-2)31-38(40)46(11,12)16-4;/h19-22,27-31H,13-18,23-26H2,1-12H3,(H,47,49)(H,48,50)(H,51,52,53);/q;+1/p-1
InChIKeyJJUWNSWBVWWCTH-UHFFFAOYSA-M
MW815.11 g/mol
LogP6.74
Rot. Bonds21

About sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate

sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate (PubChem CID 23684650) has the molecular formula C46H67N2NaO7S and a molecular weight of 815.11 g/mol. Its IUPAC name is sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate
PubChem CID23684650
Molecular FormulaC46H67N2NaO7S
Molecular Weight815.11 g/mol
Exact Mass814.46
IUPAC Namesodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)c2cc(C(=O)NCCCOc3ccc(C(C)(C)CC)cc3C(C)(C)CC)cc(S(=O)(=O)[O-])c2)c(C(C)(C)CC)c1.[Na+]
InChIInChI=1S/C46H68N2O7S.Na/c1-13-43(5,6)34-19-21-39(37(30-34)45(9,10)15-3)54-25-17-23-47-41(49)32-27-33(29-36(28-32)56(51,52)53)42(50)48-24-18-26-55-40-22-20-35(44(7,8)14-2)31-38(40)46(11,12)16-4;/h19-22,27-31H,13-18,23-26H2,1-12H3,(H,47,49)(H,48,50)(H,51,52,53);/q;+1/p-1
InChIKeyJJUWNSWBVWWCTH-UHFFFAOYSA-M
XLogP6.74
TPSA133.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.11
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane
CID 158846355
1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea
CID 20615731
(4E)-4-(4-acetamidophenyl)sulfonylimino-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-oxonaphthalene-2-carboxamide
CID 12525045
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
4-[(4-acetamidophenyl)sulfonylamino]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide
CID 12525040
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide
CID 70362253
4-[2-amino-1-(1,2-benzothiazol-3-yl)-2-oxoethyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide
CID 20657504

Frequently Asked Questions

What is the IUPAC name of sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate?
The IUPAC name of sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate (CID 23684650) is sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate.
What is the SMILES notation for sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate?
The canonical SMILES for sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate is CCC(C)(C)c1ccc(OCCCNC(=O)c2cc(C(=O)NCCCOc3ccc(C(C)(C)CC)cc3C(C)(C)CC)cc(S(=O)(=O)[O-])c2)c(C(C)(C)CC)c1.[Na+].
What is the InChIKey of sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate?
The InChIKey is JJUWNSWBVWWCTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H68N2O7S.Na/c1-13-43(5,6)34-19-21-39(37(30-34)45(9,10)15-3)54-25-17-23-47-41(49)32-27-33(29-36(28-32)56(51,52)53)42(50)48-24-18-26-55-40-22-20-35(44(7,8)14-2)31-38(40)46(11,12)16-4;/h19-22,27-31H,13-18,23-26H2,1-12H3,(H,47,49)(H,48,50)(H,51,52,53);/q;+1/p-1.
What are the key properties of sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate?
sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate has a molecular weight of 815.11 g/mol, XLogP of 6.74, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate is sourced from PubChem (CID 23684650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).