disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride

C44H76Na2O — CID 175018973

IUPACdisodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride
SMILESCCCCCCCCCCCCCCCCc1ccccc1Oc1ccccc1CCCCCCCCCCCCCCCC.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C44H74O.2Na.2H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-41-37-31-33-39-43(41)45-44-40-34-32-38-42(44)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h31-34,37-40H,3-30,35-36H2,1-2H3;;;;/q;2*+1;2*-1
InChIKeyLRZGZSCMMGCQAM-UHFFFAOYSA-N
MW667.07 g/mol
LogP9.76
Rot. Bonds32

About disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride

disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride (PubChem CID 175018973) has the molecular formula C44H76Na2O and a molecular weight of 667.07 g/mol. Its IUPAC name is disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride.

Molecular Properties

Compound Namedisodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride
PubChem CID175018973
Molecular FormulaC44H76Na2O
Molecular Weight667.07 g/mol
Exact Mass666.57
IUPAC Namedisodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride
SMILESCCCCCCCCCCCCCCCCc1ccccc1Oc1ccccc1CCCCCCCCCCCCCCCC.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C44H74O.2Na.2H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-41-37-31-33-39-43(41)45-44-40-34-32-38-42(44)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h31-34,37-40H,3-30,35-36H2,1-2H3;;;;/q;2*+1;2*-1
InChIKeyLRZGZSCMMGCQAM-UHFFFAOYSA-N
XLogP9.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.07
LogP ≤ 59.76
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

sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride
CID 173150069
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 disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride?
The IUPAC name of disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride (CID 175018973) is disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride.
What is the SMILES notation for disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride?
The canonical SMILES for disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride is CCCCCCCCCCCCCCCCc1ccccc1Oc1ccccc1CCCCCCCCCCCCCCCC.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride?
The InChIKey is LRZGZSCMMGCQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74O.2Na.2H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-41-37-31-33-39-43(41)45-44-40-34-32-38-42(44)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h31-34,37-40H,3-30,35-36H2,1-2H3;;;;/q;2*+1;2*-1.
What are the key properties of disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride?
disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride has a molecular weight of 667.07 g/mol, XLogP of 9.76, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride is sourced from PubChem (CID 175018973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).