azanium 2-undec-10-enoyloxyethanesulfonate

C13H27NO5S — CID 3022628

IUPACazanium 2-undec-10-enoyloxyethanesulfonate
SMILESC=CCCCCCCCCC(=O)OCCS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C13H24O5S.H3N/c1-2-3-4-5-6-7-8-9-10-13(14)18-11-12-19(15,16)17;/h2H,1,3-12H2,(H,15,16,17);1H3
InChIKeySTZPOZYIRVHJJQ-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.76
Rot. Bonds12

About azanium 2-undec-10-enoyloxyethanesulfonate

azanium 2-undec-10-enoyloxyethanesulfonate (PubChem CID 3022628) has the molecular formula C13H27NO5S and a molecular weight of 309.43 g/mol. Its IUPAC name is azanium 2-undec-10-enoyloxyethanesulfonate.

Molecular Properties

Compound Nameazanium 2-undec-10-enoyloxyethanesulfonate
PubChem CID3022628
Molecular FormulaC13H27NO5S
Molecular Weight309.43 g/mol
Exact Mass309.16
IUPAC Nameazanium 2-undec-10-enoyloxyethanesulfonate
SMILESC=CCCCCCCCCC(=O)OCCS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C13H24O5S.H3N/c1-2-3-4-5-6-7-8-9-10-13(14)18-11-12-19(15,16)17;/h2H,1,3-12H2,(H,15,16,17);1H3
InChIKeySTZPOZYIRVHJJQ-UHFFFAOYSA-N
XLogP2.76
TPSA120.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
but-3-enyl hept-6-enoate
CID 86101121
bis(pent-4-enyl) decanedioate
CID 91694638
2-hydroxyethyl dec-9-enoate
CID 87084822
undec-10-enyl 7-undec-10-enoxyheptanoate
CID 140771622
azane;2-methoxyethyl undec-10-enoate
CID 174560084
2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate
CID 140814246
hexyl oct-7-enoate
CID 91748282
hept-6-enyl nonanoate
CID 146588194
heptyl hept-6-enoate
CID 129220829
hex-5-enyl decanoate
CID 166881880
hept-6-enyl hexacosanoate
CID 102118795

Frequently Asked Questions

What is the IUPAC name of azanium 2-undec-10-enoyloxyethanesulfonate?
The IUPAC name of azanium 2-undec-10-enoyloxyethanesulfonate (CID 3022628) is azanium 2-undec-10-enoyloxyethanesulfonate.
What is the SMILES notation for azanium 2-undec-10-enoyloxyethanesulfonate?
The canonical SMILES for azanium 2-undec-10-enoyloxyethanesulfonate is C=CCCCCCCCCC(=O)OCCS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-undec-10-enoyloxyethanesulfonate?
The InChIKey is STZPOZYIRVHJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5S.H3N/c1-2-3-4-5-6-7-8-9-10-13(14)18-11-12-19(15,16)17;/h2H,1,3-12H2,(H,15,16,17);1H3.
What are the key properties of azanium 2-undec-10-enoyloxyethanesulfonate?
azanium 2-undec-10-enoyloxyethanesulfonate has a molecular weight of 309.43 g/mol, XLogP of 2.76, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-undec-10-enoyloxyethanesulfonate is sourced from PubChem (CID 3022628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).