sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride

C36H59NaO — CID 173150069

IUPACsodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride
SMILESCCCCCCCCCCCCc1ccccc1Oc1ccccc1CCCCCCCCCCCC.[H-].[Na+]
InChIInChI=1S/C36H58O.Na.H/c1-3-5-7-9-11-13-15-17-19-21-27-33-29-23-25-31-35(33)37-36-32-26-24-30-34(36)28-22-20-18-16-14-12-10-8-6-4-2;;/h23-26,29-32H,3-22,27-28H2,1-2H3;;/q;+1;-1
InChIKeyNWHAKFKWZOWSTQ-UHFFFAOYSA-N
MW530.86 g/mol
LogP9.52
Rot. Bonds24

About sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride

sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride (PubChem CID 173150069) has the molecular formula C36H59NaO and a molecular weight of 530.86 g/mol. Its IUPAC name is sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride.

Molecular Properties

Compound Namesodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride
PubChem CID173150069
Molecular FormulaC36H59NaO
Molecular Weight530.86 g/mol
Exact Mass530.45
IUPAC Namesodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride
SMILESCCCCCCCCCCCCc1ccccc1Oc1ccccc1CCCCCCCCCCCC.[H-].[Na+]
InChIInChI=1S/C36H58O.Na.H/c1-3-5-7-9-11-13-15-17-19-21-27-33-29-23-25-31-35(33)37-36-32-26-24-30-34(36)28-22-20-18-16-14-12-10-8-6-4-2;;/h23-26,29-32H,3-22,27-28H2,1-2H3;;/q;+1;-1
InChIKeyNWHAKFKWZOWSTQ-UHFFFAOYSA-N
XLogP9.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.86
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride
CID 175018973
sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
CID 5463920
ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene
CID 67303058
1-pentadecyl-2-phenoxybenzene
CID 101290758
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
1-methoxy-2-tetradecylbenzene
CID 69169530
1-heptadecyl-2-(4-heptadecylphenoxy)benzene
CID 101292205
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-decyl-2-ethoxybenzene
CID 175243335
1-heptyl-2-octadecoxybenzene
CID 139667653
(2-octylphenoxy)phosphane
CID 163637323
bis(2-nonylphenyl) hydrogen phosphite
CID 14876803

Frequently Asked Questions

What is the IUPAC name of sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride?
The IUPAC name of sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride (CID 173150069) is sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride.
What is the SMILES notation for sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride?
The canonical SMILES for sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride is CCCCCCCCCCCCc1ccccc1Oc1ccccc1CCCCCCCCCCCC.[H-].[Na+].
What is the InChIKey of sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride?
The InChIKey is NWHAKFKWZOWSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O.Na.H/c1-3-5-7-9-11-13-15-17-19-21-27-33-29-23-25-31-35(33)37-36-32-26-24-30-34(36)28-22-20-18-16-14-12-10-8-6-4-2;;/h23-26,29-32H,3-22,27-28H2,1-2H3;;/q;+1;-1.
What are the key properties of sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride?
sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride has a molecular weight of 530.86 g/mol, XLogP of 9.52, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride is sourced from PubChem (CID 173150069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).