sodium;4-[[4-(cyclopropylmethoxy)-3-decoxyphenyl]diazenyl]benzenesulfonic acid;hydride

C26H37N2NaO5S — CID 173456724

IUPACsodium;4-[[4-(cyclopropylmethoxy)-3-decoxyphenyl]diazenyl]benzenesulfonic acid;hydride
SMILESCCCCCCCCCCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1OCC1CC1.[H-].[Na+]
InChIInChI=1S/C26H36N2O5S.Na.H/c1-2-3-4-5-6-7-8-9-18-32-26-19-23(14-17-25(26)33-20-21-10-11-21)28-27-22-12-15-24(16-13-22)34(29,30)31;;/h12-17,19,21H,2-11,18,20H2,1H3,(H,29,30,31);;/q;+1;-1/b28-27+;;
InChIKeyARXJVOUUTXHGOA-JZYARHMISA-N
MW512.65 g/mol
LogP4.77
Rot. Bonds16

About sodium;4-[[4-(cyclopropylmethoxy)-3-decoxyphenyl]diazenyl]benzenesulfonic acid;hydride

sodium;4-[[4-(cyclopropylmethoxy)-3-decoxyphenyl]diazenyl]benzenesulfonic acid;hydride (PubChem CID 173456724) has the molecular formula C26H37N2NaO5S and a molecular weight of 512.65 g/mol. Its IUPAC name is sodium;4-[[4-(cyclopropylmethoxy)-3-decoxyphenyl]diazenyl]benzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;4-[[4-(cyclopropylmethoxy)-3-decoxyphenyl]diazenyl]benzenesulfonic acid;hydride
PubChem CID173456724
Molecular FormulaC26H37N2NaO5S
Molecular Weight512.65 g/mol
Exact Mass512.23
IUPAC Namesodium;4-[[4-(cyclopropylmethoxy)-3-decoxyphenyl]diazenyl]benzenesulfonic acid;hydride
SMILESCCCCCCCCCCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1OCC1CC1.[H-].[Na+]
InChIInChI=1S/C26H36N2O5S.Na.H/c1-2-3-4-5-6-7-8-9-18-32-26-19-23(14-17-25(26)33-20-21-10-11-21)28-27-22-12-15-24(16-13-22)34(29,30)31;;/h12-17,19,21H,2-11,18,20H2,1H3,(H,29,30,31);;/q;+1;-1/b28-27+;;
InChIKeyARXJVOUUTXHGOA-JZYARHMISA-N
XLogP4.77
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid
CID 132583239
4-hexoxy-3-methylbenzenesulfonic acid
CID 87682084
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid
CID 150593575
4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid
CID 100963290
4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 4137695
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
3,4,5-tridodecoxybenzenesulfonic acid
CID 102452900
diethyl 2-[[3-(cyclopropylmethoxy)-4-decoxyanilino]methylidene]propanedioate
CID 154170681
3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
3,4-di(tridecoxy)benzoic acid
CID 66940296
(3-chloro-4-decoxyphenyl)-phenyldiazene
CID 101410584

Frequently Asked Questions

What is the IUPAC name of sodium;4-[[4-(cyclopropylmethoxy)-3-decoxyphenyl]diazenyl]benzenesulfonic acid;hydride?
The IUPAC name of sodium;4-[[4-(cyclopropylmethoxy)-3-decoxyphenyl]diazenyl]benzenesulfonic acid;hydride (CID 173456724) is sodium;4-[[4-(cyclopropylmethoxy)-3-decoxyphenyl]diazenyl]benzenesulfonic acid;hydride.
What is the SMILES notation for sodium;4-[[4-(cyclopropylmethoxy)-3-decoxyphenyl]diazenyl]benzenesulfonic acid;hydride?
The canonical SMILES for sodium;4-[[4-(cyclopropylmethoxy)-3-decoxyphenyl]diazenyl]benzenesulfonic acid;hydride is CCCCCCCCCCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1OCC1CC1.[H-].[Na+].
What is the InChIKey of sodium;4-[[4-(cyclopropylmethoxy)-3-decoxyphenyl]diazenyl]benzenesulfonic acid;hydride?
The InChIKey is ARXJVOUUTXHGOA-JZYARHMISA-N. The full InChI is InChI=1S/C26H36N2O5S.Na.H/c1-2-3-4-5-6-7-8-9-18-32-26-19-23(14-17-25(26)33-20-21-10-11-21)28-27-22-12-15-24(16-13-22)34(29,30)31;;/h12-17,19,21H,2-11,18,20H2,1H3,(H,29,30,31);;/q;+1;-1/b28-27+;;.
What are the key properties of sodium;4-[[4-(cyclopropylmethoxy)-3-decoxyphenyl]diazenyl]benzenesulfonic acid;hydride?
sodium;4-[[4-(cyclopropylmethoxy)-3-decoxyphenyl]diazenyl]benzenesulfonic acid;hydride has a molecular weight of 512.65 g/mol, XLogP of 4.77, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[[4-(cyclopropylmethoxy)-3-decoxyphenyl]diazenyl]benzenesulfonic acid;hydride is sourced from PubChem (CID 173456724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).