azane;1-nonyl-3-(3-nonyl-2-prop-1-enylphenoxy)-2-prop-1-enylbenzene;sulfuric acid

C36H62N2O5S — CID 175775789

IUPACazane;1-nonyl-3-(3-nonyl-2-prop-1-enylphenoxy)-2-prop-1-enylbenzene;sulfuric acid
SMILESCC=Cc1c(CCCCCCCCC)cccc1Oc1cccc(CCCCCCCCC)c1C=CC.N.N.O=S(=O)(O)O
InChIInChI=1S/C36H54O.2H3N.H2O4S/c1-5-9-11-13-15-17-19-25-31-27-21-29-35(33(31)23-7-3)37-36-30-22-28-32(34(36)24-8-4)26-20-18-16-14-12-10-6-2;;;1-5(2,3)4/h7-8,21-24,27-30H,5-6,9-20,25-26H2,1-4H3;2*1H3;(H2,1,2,3,4)
InChIKeyXIOLACOFXRXELR-UHFFFAOYSA-N
MW634.97 g/mol
LogP11.80
Rot. Bonds20

About azane;1-nonyl-3-(3-nonyl-2-prop-1-enylphenoxy)-2-prop-1-enylbenzene;sulfuric acid

azane;1-nonyl-3-(3-nonyl-2-prop-1-enylphenoxy)-2-prop-1-enylbenzene;sulfuric acid (PubChem CID 175775789) has the molecular formula C36H62N2O5S and a molecular weight of 634.97 g/mol. Its IUPAC name is azane;1-nonyl-3-(3-nonyl-2-prop-1-enylphenoxy)-2-prop-1-enylbenzene;sulfuric acid.

Molecular Properties

Compound Nameazane;1-nonyl-3-(3-nonyl-2-prop-1-enylphenoxy)-2-prop-1-enylbenzene;sulfuric acid
PubChem CID175775789
Molecular FormulaC36H62N2O5S
Molecular Weight634.97 g/mol
Exact Mass634.44
IUPAC Nameazane;1-nonyl-3-(3-nonyl-2-prop-1-enylphenoxy)-2-prop-1-enylbenzene;sulfuric acid
SMILESCC=Cc1c(CCCCCCCCC)cccc1Oc1cccc(CCCCCCCCC)c1C=CC.N.N.O=S(=O)(O)O
InChIInChI=1S/C36H54O.2H3N.H2O4S/c1-5-9-11-13-15-17-19-25-31-27-21-29-35(33(31)23-7-3)37-36-30-22-28-32(34(36)24-8-4)26-20-18-16-14-12-10-6-2;;;1-5(2,3)4/h7-8,21-24,27-30H,5-6,9-20,25-26H2,1-4H3;2*1H3;(H2,1,2,3,4)
InChIKeyXIOLACOFXRXELR-UHFFFAOYSA-N
XLogP11.80
TPSA153.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.97
LogP ≤ 511.80
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

azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
3-octyl-2-prop-1-enylphenol
CID 70012746
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095
2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid
CID 101296002
2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295102
azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid
CID 138397206
sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
CID 5463920
2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid
CID 101303574
copper;(2-nonylphenyl) hydrogen sulfate
CID 70922107
5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid
CID 101296486
potassium 2-(3-octyl-2-sulfophenoxy)phenolate
CID 101293888

Frequently Asked Questions

What is the IUPAC name of azane;1-nonyl-3-(3-nonyl-2-prop-1-enylphenoxy)-2-prop-1-enylbenzene;sulfuric acid?
The IUPAC name of azane;1-nonyl-3-(3-nonyl-2-prop-1-enylphenoxy)-2-prop-1-enylbenzene;sulfuric acid (CID 175775789) is azane;1-nonyl-3-(3-nonyl-2-prop-1-enylphenoxy)-2-prop-1-enylbenzene;sulfuric acid.
What is the SMILES notation for azane;1-nonyl-3-(3-nonyl-2-prop-1-enylphenoxy)-2-prop-1-enylbenzene;sulfuric acid?
The canonical SMILES for azane;1-nonyl-3-(3-nonyl-2-prop-1-enylphenoxy)-2-prop-1-enylbenzene;sulfuric acid is CC=Cc1c(CCCCCCCCC)cccc1Oc1cccc(CCCCCCCCC)c1C=CC.N.N.O=S(=O)(O)O.
What is the InChIKey of azane;1-nonyl-3-(3-nonyl-2-prop-1-enylphenoxy)-2-prop-1-enylbenzene;sulfuric acid?
The InChIKey is XIOLACOFXRXELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O.2H3N.H2O4S/c1-5-9-11-13-15-17-19-25-31-27-21-29-35(33(31)23-7-3)37-36-30-22-28-32(34(36)24-8-4)26-20-18-16-14-12-10-6-2;;;1-5(2,3)4/h7-8,21-24,27-30H,5-6,9-20,25-26H2,1-4H3;2*1H3;(H2,1,2,3,4).
What are the key properties of azane;1-nonyl-3-(3-nonyl-2-prop-1-enylphenoxy)-2-prop-1-enylbenzene;sulfuric acid?
azane;1-nonyl-3-(3-nonyl-2-prop-1-enylphenoxy)-2-prop-1-enylbenzene;sulfuric acid has a molecular weight of 634.97 g/mol, XLogP of 11.80, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-nonyl-3-(3-nonyl-2-prop-1-enylphenoxy)-2-prop-1-enylbenzene;sulfuric acid is sourced from PubChem (CID 175775789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).