sodium;1,2-didodecyl-3-phenoxybenzene;hydride

C36H59NaO — CID 173221313

IUPACsodium;1,2-didodecyl-3-phenoxybenzene;hydride
SMILESCCCCCCCCCCCCc1cccc(Oc2ccccc2)c1CCCCCCCCCCCC.[H-].[Na+]
InChIInChI=1S/C36H58O.Na.H/c1-3-5-7-9-11-13-15-17-19-22-27-33-28-26-32-36(37-34-29-23-21-24-30-34)35(33)31-25-20-18-16-14-12-10-8-6-4-2;;/h21,23-24,26,28-30,32H,3-20,22,25,27,31H2,1-2H3;;/q;+1;-1
InChIKeyNCIBMVJVDNVNPT-UHFFFAOYSA-N
MW530.86 g/mol
LogP9.52
Rot. Bonds24

About sodium;1,2-didodecyl-3-phenoxybenzene;hydride

sodium;1,2-didodecyl-3-phenoxybenzene;hydride (PubChem CID 173221313) has the molecular formula C36H59NaO and a molecular weight of 530.86 g/mol. Its IUPAC name is sodium;1,2-didodecyl-3-phenoxybenzene;hydride.

Molecular Properties

Compound Namesodium;1,2-didodecyl-3-phenoxybenzene;hydride
PubChem CID173221313
Molecular FormulaC36H59NaO
Molecular Weight530.86 g/mol
Exact Mass530.45
IUPAC Namesodium;1,2-didodecyl-3-phenoxybenzene;hydride
SMILESCCCCCCCCCCCCc1cccc(Oc2ccccc2)c1CCCCCCCCCCCC.[H-].[Na+]
InChIInChI=1S/C36H58O.Na.H/c1-3-5-7-9-11-13-15-17-19-22-27-33-28-26-32-36(37-34-29-23-21-24-30-34)35(33)31-25-20-18-16-14-12-10-8-6-4-2;;/h21,23-24,26,28-30,32H,3-20,22,25,27,31H2,1-2H3;;/q;+1;-1
InChIKeyNCIBMVJVDNVNPT-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

2-decyl-1-phenoxy-3-propylbenzene
CID 141351783
1-ethyl-2-octyl-3-phenoxybenzene
CID 141216641
1-pentadecyl-2-phenoxybenzene
CID 101290758
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001
2-phenoxy-1,3-di(tetradecyl)benzene
CID 101292182
disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride
CID 175018973
sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride
CID 173150069
disodium;1-dodecyl-2-phenoxybenzene;sulfonato sulfate
CID 159843124
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
[2,3-di(nonyl)phenyl] nonyl phenyl phosphite
CID 18964056
1-heptadecyl-2-(4-heptadecylphenoxy)benzene
CID 101292205

Frequently Asked Questions

What is the IUPAC name of sodium;1,2-didodecyl-3-phenoxybenzene;hydride?
The IUPAC name of sodium;1,2-didodecyl-3-phenoxybenzene;hydride (CID 173221313) is sodium;1,2-didodecyl-3-phenoxybenzene;hydride.
What is the SMILES notation for sodium;1,2-didodecyl-3-phenoxybenzene;hydride?
The canonical SMILES for sodium;1,2-didodecyl-3-phenoxybenzene;hydride is CCCCCCCCCCCCc1cccc(Oc2ccccc2)c1CCCCCCCCCCCC.[H-].[Na+].
What is the InChIKey of sodium;1,2-didodecyl-3-phenoxybenzene;hydride?
The InChIKey is NCIBMVJVDNVNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O.Na.H/c1-3-5-7-9-11-13-15-17-19-22-27-33-28-26-32-36(37-34-29-23-21-24-30-34)35(33)31-25-20-18-16-14-12-10-8-6-4-2;;/h21,23-24,26,28-30,32H,3-20,22,25,27,31H2,1-2H3;;/q;+1;-1.
What are the key properties of sodium;1,2-didodecyl-3-phenoxybenzene;hydride?
sodium;1,2-didodecyl-3-phenoxybenzene;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;1,2-didodecyl-3-phenoxybenzene;hydride is sourced from PubChem (CID 173221313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).