bis(2,5-diethoxy-4-(4-ethoxyphenyl)benzenediazonium);sulfate

C36H42N4O10S — CID 87876029

IUPACbis(2,5-diethoxy-4-(4-ethoxyphenyl)benzenediazonium);sulfate
SMILESCCOc1ccc(-c2cc(OCC)c([N+]#N)cc2OCC)cc1.CCOc1ccc(-c2cc(OCC)c([N+]#N)cc2OCC)cc1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C18H21N2O3.H2O4S/c2*1-4-21-14-9-7-13(8-10-14)15-11-18(23-6-3)16(20-19)12-17(15)22-5-2;1-5(2,3)4/h2*7-12H,4-6H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyPWOPURBDIWIDHF-UHFFFAOYSA-L
MW722.82 g/mol
LogP8.73
Rot. Bonds14

About bis(2,5-diethoxy-4-(4-ethoxyphenyl)benzenediazonium);sulfate

bis(2,5-diethoxy-4-(4-ethoxyphenyl)benzenediazonium);sulfate (PubChem CID 87876029) has the molecular formula C36H42N4O10S and a molecular weight of 722.82 g/mol. Its IUPAC name is bis(2,5-diethoxy-4-(4-ethoxyphenyl)benzenediazonium);sulfate.

Molecular Properties

Compound Namebis(2,5-diethoxy-4-(4-ethoxyphenyl)benzenediazonium);sulfate
PubChem CID87876029
Molecular FormulaC36H42N4O10S
Molecular Weight722.82 g/mol
Exact Mass722.26
IUPAC Namebis(2,5-diethoxy-4-(4-ethoxyphenyl)benzenediazonium);sulfate
SMILESCCOc1ccc(-c2cc(OCC)c([N+]#N)cc2OCC)cc1.CCOc1ccc(-c2cc(OCC)c([N+]#N)cc2OCC)cc1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C18H21N2O3.H2O4S/c2*1-4-21-14-9-7-13(8-10-14)15-11-18(23-6-3)16(20-19)12-17(15)22-5-2;1-5(2,3)4/h2*7-12H,4-6H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyPWOPURBDIWIDHF-UHFFFAOYSA-L
XLogP8.73
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.82
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1,4-diethoxy-2-(4-ethoxyphenyl)benzene;molecular nitrogen
CID 70564094
2,5-diethoxy-4-phenoxybenzenediazonium;hydrogen sulfate
CID 86032613
4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid
CID 122385640
4-(4-ethoxyphenyl)benzenesulfonic acid
CID 87969611
[(1R)-6-ethoxy-5-(4-ethoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175498027
2,4-diethoxy-1-phenylbenzene
CID 132889855
4-ethoxybenzenediazonium nitrate
CID 19702448
1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
3,7,11,15,19,21,23,25,27,29-decaethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),6(28),7,9(27),10(26),11,13(25),14,16,18,21,23-pentadecaene
CID 102460530
1,2,4,5-tetrakis[2-(4-ethoxyphenyl)phenyl]benzene
CID 59789051
1-(4-ethoxyphenyl)sulfonyl-4-methoxybenzene
CID 59120135
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171

Frequently Asked Questions

What is the IUPAC name of bis(2,5-diethoxy-4-(4-ethoxyphenyl)benzenediazonium);sulfate?
The IUPAC name of bis(2,5-diethoxy-4-(4-ethoxyphenyl)benzenediazonium);sulfate (CID 87876029) is bis(2,5-diethoxy-4-(4-ethoxyphenyl)benzenediazonium);sulfate.
What is the SMILES notation for bis(2,5-diethoxy-4-(4-ethoxyphenyl)benzenediazonium);sulfate?
The canonical SMILES for bis(2,5-diethoxy-4-(4-ethoxyphenyl)benzenediazonium);sulfate is CCOc1ccc(-c2cc(OCC)c([N+]#N)cc2OCC)cc1.CCOc1ccc(-c2cc(OCC)c([N+]#N)cc2OCC)cc1.O=S(=O)([O-])[O-].
What is the InChIKey of bis(2,5-diethoxy-4-(4-ethoxyphenyl)benzenediazonium);sulfate?
The InChIKey is PWOPURBDIWIDHF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H21N2O3.H2O4S/c2*1-4-21-14-9-7-13(8-10-14)15-11-18(23-6-3)16(20-19)12-17(15)22-5-2;1-5(2,3)4/h2*7-12H,4-6H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(2,5-diethoxy-4-(4-ethoxyphenyl)benzenediazonium);sulfate?
bis(2,5-diethoxy-4-(4-ethoxyphenyl)benzenediazonium);sulfate has a molecular weight of 722.82 g/mol, XLogP of 8.73, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-diethoxy-4-(4-ethoxyphenyl)benzenediazonium);sulfate is sourced from PubChem (CID 87876029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).