azane;ethanol;pentadecyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate

C27H57NO5S — CID 172688137

IUPACazane;ethanol;pentadecyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
SMILESCCCCCCCCCCCCCCCOS(=O)(=O)C1(C)C=CC=CC1C.CCO.CCO.N
InChIInChI=1S/C23H42O3S.2C2H6O.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-26-27(24,25)23(3)20-17-16-19-22(23)2;2*1-2-3;/h16-17,19-20,22H,4-15,18,21H2,1-3H3;2*3H,2H2,1H3;1H3
InChIKeyBHTCBEZAFIXWFM-UHFFFAOYSA-N
MW507.82 g/mol
LogP7.10
Rot. Bonds16

About azane;ethanol;pentadecyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate

azane;ethanol;pentadecyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate (PubChem CID 172688137) has the molecular formula C27H57NO5S and a molecular weight of 507.82 g/mol. Its IUPAC name is azane;ethanol;pentadecyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Nameazane;ethanol;pentadecyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
PubChem CID172688137
Molecular FormulaC27H57NO5S
Molecular Weight507.82 g/mol
Exact Mass507.40
IUPAC Nameazane;ethanol;pentadecyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
SMILESCCCCCCCCCCCCCCCOS(=O)(=O)C1(C)C=CC=CC1C.CCO.CCO.N
InChIInChI=1S/C23H42O3S.2C2H6O.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-26-27(24,25)23(3)20-17-16-19-22(23)2;2*1-2-3;/h16-17,19-20,22H,4-15,18,21H2,1-3H3;2*3H,2H2,1H3;1H3
InChIKeyBHTCBEZAFIXWFM-UHFFFAOYSA-N
XLogP7.10
TPSA118.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.82
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

azanium;ethanol;tetradecyl sulfate
CID 158184471
azanium;ethanol;octadecyl sulfate
CID 157483069
(1,6-dimethylcyclohexa-2,4-dien-1-yl) dodecyl hydrogen phosphate
CID 175269904
bis(2-aminoethanol);tetradecyl sulfate
CID 21124184
magnesium bis(tricosyl sulfate)
CID 101286759
calcium nonyl sulfate
CID 101286747
dodecyl sulfate;gadolinium(3+)
CID 102378284
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
copper(1+);dodecyl sulfate
CID 174360133
disodium bis(hexadecyl sulfate)
CID 10394875

Frequently Asked Questions

What is the IUPAC name of azane;ethanol;pentadecyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of azane;ethanol;pentadecyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate (CID 172688137) is azane;ethanol;pentadecyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for azane;ethanol;pentadecyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for azane;ethanol;pentadecyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate is CCCCCCCCCCCCCCCOS(=O)(=O)C1(C)C=CC=CC1C.CCO.CCO.N.
What is the InChIKey of azane;ethanol;pentadecyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
The InChIKey is BHTCBEZAFIXWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O3S.2C2H6O.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-26-27(24,25)23(3)20-17-16-19-22(23)2;2*1-2-3;/h16-17,19-20,22H,4-15,18,21H2,1-3H3;2*3H,2H2,1H3;1H3.
What are the key properties of azane;ethanol;pentadecyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?
azane;ethanol;pentadecyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate has a molecular weight of 507.82 g/mol, XLogP of 7.10, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethanol;pentadecyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 172688137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).