sodium;hydride;[(Z)-octadec-9-enoxy]methyl 2-aminoethanesulfonate

C21H44NNaO4S — CID 174295959

IUPACsodium;hydride;[(Z)-octadec-9-enoxy]methyl 2-aminoethanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCOCOS(=O)(=O)CCN.[H-].[Na+]
InChIInChI=1S/C21H43NO4S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-21-26-27(23,24)20-18-22;;/h9-10H,2-8,11-22H2,1H3;;/q;+1;-1/b10-9-;;
InChIKeyFGZOHJGNWJUATG-XXAVUKJNSA-N
MW429.64 g/mol
LogP2.42
Rot. Bonds21

About sodium;hydride;[(Z)-octadec-9-enoxy]methyl 2-aminoethanesulfonate

sodium;hydride;[(Z)-octadec-9-enoxy]methyl 2-aminoethanesulfonate (PubChem CID 174295959) has the molecular formula C21H44NNaO4S and a molecular weight of 429.64 g/mol. Its IUPAC name is sodium;hydride;[(Z)-octadec-9-enoxy]methyl 2-aminoethanesulfonate.

Molecular Properties

Compound Namesodium;hydride;[(Z)-octadec-9-enoxy]methyl 2-aminoethanesulfonate
PubChem CID174295959
Molecular FormulaC21H44NNaO4S
Molecular Weight429.64 g/mol
Exact Mass429.29
IUPAC Namesodium;hydride;[(Z)-octadec-9-enoxy]methyl 2-aminoethanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCCOCOS(=O)(=O)CCN.[H-].[Na+]
InChIInChI=1S/C21H43NO4S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-21-26-27(23,24)20-18-22;;/h9-10H,2-8,11-22H2,1H3;;/q;+1;-1/b10-9-;;
InChIKeyFGZOHJGNWJUATG-XXAVUKJNSA-N
XLogP2.42
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate
CID 87327910
2-[2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 139597376
1-(nonoxymethoxy)dodeca-5,7-diene
CID 166757657
(5E,7Z)-1-(nonoxymethoxy)dodeca-5,7-diene
CID 162392663
2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate
CID 118057476
methyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid
CID 158920167
14-iodo-1-(pentoxymethoxy)tetradec-3-ene
CID 163205149
10-iodo-1-(octoxymethoxy)dec-3-ene
CID 163205018
1-(decoxymethoxy)-12-iodododec-3-ene
CID 172551606
(Z)-1-butoxyheptadec-8-ene
CID 87205101
2-octadec-9-enoxyethyl hydrogen sulfate
CID 73000898
icos-11-enyl methanesulfonate
CID 123465441

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;[(Z)-octadec-9-enoxy]methyl 2-aminoethanesulfonate?
The IUPAC name of sodium;hydride;[(Z)-octadec-9-enoxy]methyl 2-aminoethanesulfonate (CID 174295959) is sodium;hydride;[(Z)-octadec-9-enoxy]methyl 2-aminoethanesulfonate.
What is the SMILES notation for sodium;hydride;[(Z)-octadec-9-enoxy]methyl 2-aminoethanesulfonate?
The canonical SMILES for sodium;hydride;[(Z)-octadec-9-enoxy]methyl 2-aminoethanesulfonate is CCCCCCCC/C=C\CCCCCCCCOCOS(=O)(=O)CCN.[H-].[Na+].
What is the InChIKey of sodium;hydride;[(Z)-octadec-9-enoxy]methyl 2-aminoethanesulfonate?
The InChIKey is FGZOHJGNWJUATG-XXAVUKJNSA-N. The full InChI is InChI=1S/C21H43NO4S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-21-26-27(23,24)20-18-22;;/h9-10H,2-8,11-22H2,1H3;;/q;+1;-1/b10-9-;;.
What are the key properties of sodium;hydride;[(Z)-octadec-9-enoxy]methyl 2-aminoethanesulfonate?
sodium;hydride;[(Z)-octadec-9-enoxy]methyl 2-aminoethanesulfonate has a molecular weight of 429.64 g/mol, XLogP of 2.42, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;[(Z)-octadec-9-enoxy]methyl 2-aminoethanesulfonate is sourced from PubChem (CID 174295959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).