azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid

C30H54N2O5S — CID 172996794

IUPACazane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
SMILESCCCCCCCCCc1ccccc1Oc1ccccc1CCCCCCCCC.N.N.O=S(=O)(O)O
InChIInChI=1S/C30H46O.2H3N.H2O4S/c1-3-5-7-9-11-13-15-21-27-23-17-19-25-29(27)31-30-26-20-18-24-28(30)22-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h17-20,23-26H,3-16,21-22H2,1-2H3;2*1H3;(H2,1,2,3,4)
InChIKeyUJUQLJGRBGCNDJ-UHFFFAOYSA-N
MW554.84 g/mol
LogP9.74
Rot. Bonds18

About azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid

azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid (PubChem CID 172996794) has the molecular formula C30H54N2O5S and a molecular weight of 554.84 g/mol. Its IUPAC name is azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid.

Molecular Properties

Compound Nameazane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
PubChem CID172996794
Molecular FormulaC30H54N2O5S
Molecular Weight554.84 g/mol
Exact Mass554.38
IUPAC Nameazane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
SMILESCCCCCCCCCc1ccccc1Oc1ccccc1CCCCCCCCC.N.N.O=S(=O)(O)O
InChIInChI=1S/C30H46O.2H3N.H2O4S/c1-3-5-7-9-11-13-15-21-27-23-17-19-25-29(27)31-30-26-20-18-24-28(30)22-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h17-20,23-26H,3-16,21-22H2,1-2H3;2*1H3;(H2,1,2,3,4)
InChIKeyUJUQLJGRBGCNDJ-UHFFFAOYSA-N
XLogP9.74
TPSA153.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.84
LogP ≤ 59.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
CID 5463920
disodium;1-hexadecyl-2-(2-hexadecylphenoxy)benzene;hydride
CID 175018973
sodium;1-dodecyl-2-(2-dodecylphenoxy)benzene;hydride
CID 173150069
2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid
CID 101296002
2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid
CID 101303574
copper;(2-nonylphenyl) hydrogen sulfate
CID 70922107
ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene
CID 67303058
azane;1-nonyl-3-(3-nonyl-2-prop-1-enylphenoxy)-2-prop-1-enylbenzene;sulfuric acid
CID 175775789
5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid
CID 101296486
potassium 2-(2-heptylphenoxy)-5-sulfophenolate
CID 101292001
sodium 3-(2-octylphenoxy)-4-sulfophenolate
CID 101293840
potassium 4-sulfo-2-(2-undecylphenoxy)phenolate
CID 101295722

Frequently Asked Questions

What is the IUPAC name of azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid?
The IUPAC name of azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid (CID 172996794) is azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid.
What is the SMILES notation for azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid?
The canonical SMILES for azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid is CCCCCCCCCc1ccccc1Oc1ccccc1CCCCCCCCC.N.N.O=S(=O)(O)O.
What is the InChIKey of azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid?
The InChIKey is UJUQLJGRBGCNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O.2H3N.H2O4S/c1-3-5-7-9-11-13-15-21-27-23-17-19-25-29(27)31-30-26-20-18-24-28(30)22-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h17-20,23-26H,3-16,21-22H2,1-2H3;2*1H3;(H2,1,2,3,4).
What are the key properties of azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid?
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid has a molecular weight of 554.84 g/mol, XLogP of 9.74, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid is sourced from PubChem (CID 172996794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).