benzene-1,4-diol;ethenoxyethane;4-(1-ethoxyethoxy)phenol;pyridin-1-ium;1,4-xylene

C33H44NO6+ — CID 157268082

IUPACbenzene-1,4-diol;ethenoxyethane;4-(1-ethoxyethoxy)phenol;pyridin-1-ium;1,4-xylene
SMILESC=COCC.CCOC(C)Oc1ccc(O)cc1.Cc1ccc(C)cc1.Oc1ccc(O)cc1.c1cc[nH+]cc1
InChIInChI=1S/C10H14O3.C8H10.C6H6O2.C5H5N.C4H8O/c1-3-12-8(2)13-10-6-4-9(11)5-7-10;1-7-3-5-8(2)6-4-7;7-5-1-2-6(8)4-3-5;1-2-4-6-5-3-1;1-3-5-4-2/h4-8,11H,3H2,1-2H3;3-6H,1-2H3;1-4,7-8H;1-5H;3H,1,4H2,2H3/p+1
InChIKeyAYFKQFAPDBNITD-UHFFFAOYSA-O
MW550.72 g/mol
LogP7.22
Rot. Bonds6

About benzene-1,4-diol;ethenoxyethane;4-(1-ethoxyethoxy)phenol;pyridin-1-ium;1,4-xylene

benzene-1,4-diol;ethenoxyethane;4-(1-ethoxyethoxy)phenol;pyridin-1-ium;1,4-xylene (PubChem CID 157268082) has the molecular formula C33H44NO6+ and a molecular weight of 550.72 g/mol. Its IUPAC name is benzene-1,4-diol;ethenoxyethane;4-(1-ethoxyethoxy)phenol;pyridin-1-ium;1,4-xylene.

Molecular Properties

Compound Namebenzene-1,4-diol;ethenoxyethane;4-(1-ethoxyethoxy)phenol;pyridin-1-ium;1,4-xylene
PubChem CID157268082
Molecular FormulaC33H44NO6+
Molecular Weight550.72 g/mol
Exact Mass550.32
IUPAC Namebenzene-1,4-diol;ethenoxyethane;4-(1-ethoxyethoxy)phenol;pyridin-1-ium;1,4-xylene
SMILESC=COCC.CCOC(C)Oc1ccc(O)cc1.Cc1ccc(C)cc1.Oc1ccc(O)cc1.c1cc[nH+]cc1
InChIInChI=1S/C10H14O3.C8H10.C6H6O2.C5H5N.C4H8O/c1-3-12-8(2)13-10-6-4-9(11)5-7-10;1-7-3-5-8(2)6-4-7;7-5-1-2-6(8)4-3-5;1-2-4-6-5-3-1;1-3-5-4-2/h4-8,11H,3H2,1-2H3;3-6H,1-2H3;1-4,7-8H;1-5H;3H,1,4H2,2H3/p+1
InChIKeyAYFKQFAPDBNITD-UHFFFAOYSA-O
XLogP7.22
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

ethane;1-ethoxyethoxybenzene;phenol;propane
CID 162122955
4-[[4-(1-ethoxyethoxy)phenyl]methyl]phenol
CID 23546598
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
benzene;ethane;1-ethoxyethoxybenzene;1-ethoxy-1-methoxyethane;1-methoxyethoxybenzene;phenol;propane
CID 163693929
bis[4-(1-ethoxyethoxy)phenyl]-phenylsulfanium
CID 18945784
ethenoxyethane;1-(1-ethoxyethoxy)naphthalene;naphthalen-1-ol
CID 161264919
sodium;bis[4-[4-(1-ethoxyethoxy)phenoxy]phenyl]-phenylsulfanium;bis(4-fluorophenyl)-phenylsulfanium;bis[4-(4-hydroxyphenoxy)phenyl]-phenylsulfanium;4-(1-ethoxyethoxy)phenol;hydride;trichloride;hydrochloride
CID 163750616
1-(1-ethoxyethoxy)-4-[4-(1-ethoxyethoxy)phenyl]tellanylbenzene
CID 140901390
4-[1-(4-ethenylphenoxy)ethoxymethyl]phenol
CID 89096007
4-[4-[4-(1-ethoxyethoxy)phenyl]hexan-2-yl]phenol
CID 23556512
1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol
CID 91131838
tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol
CID 87583156

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;ethenoxyethane;4-(1-ethoxyethoxy)phenol;pyridin-1-ium;1,4-xylene?
The IUPAC name of benzene-1,4-diol;ethenoxyethane;4-(1-ethoxyethoxy)phenol;pyridin-1-ium;1,4-xylene (CID 157268082) is benzene-1,4-diol;ethenoxyethane;4-(1-ethoxyethoxy)phenol;pyridin-1-ium;1,4-xylene.
What is the SMILES notation for benzene-1,4-diol;ethenoxyethane;4-(1-ethoxyethoxy)phenol;pyridin-1-ium;1,4-xylene?
The canonical SMILES for benzene-1,4-diol;ethenoxyethane;4-(1-ethoxyethoxy)phenol;pyridin-1-ium;1,4-xylene is C=COCC.CCOC(C)Oc1ccc(O)cc1.Cc1ccc(C)cc1.Oc1ccc(O)cc1.c1cc[nH+]cc1.
What is the InChIKey of benzene-1,4-diol;ethenoxyethane;4-(1-ethoxyethoxy)phenol;pyridin-1-ium;1,4-xylene?
The InChIKey is AYFKQFAPDBNITD-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14O3.C8H10.C6H6O2.C5H5N.C4H8O/c1-3-12-8(2)13-10-6-4-9(11)5-7-10;1-7-3-5-8(2)6-4-7;7-5-1-2-6(8)4-3-5;1-2-4-6-5-3-1;1-3-5-4-2/h4-8,11H,3H2,1-2H3;3-6H,1-2H3;1-4,7-8H;1-5H;3H,1,4H2,2H3/p+1.
What are the key properties of benzene-1,4-diol;ethenoxyethane;4-(1-ethoxyethoxy)phenol;pyridin-1-ium;1,4-xylene?
benzene-1,4-diol;ethenoxyethane;4-(1-ethoxyethoxy)phenol;pyridin-1-ium;1,4-xylene has a molecular weight of 550.72 g/mol, XLogP of 7.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;ethenoxyethane;4-(1-ethoxyethoxy)phenol;pyridin-1-ium;1,4-xylene is sourced from PubChem (CID 157268082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).