sodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate

C17H31N2NaO4 — CID 101284083

IUPACsodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate
SMILESC=CCCC(O)CNCCN(CCC(=O)[O-])CC(O)CCC=C.[Na+]
InChIInChI=1S/C17H32N2O4.Na/c1-3-5-7-15(20)13-18-10-12-19(11-9-17(22)23)14-16(21)8-6-4-2;/h3-4,15-16,18,20-21H,1-2,5-14H2,(H,22,23);/q;+1/p-1
InChIKeyAZMFPUMRZHCWPG-UHFFFAOYSA-M
MW350.44 g/mol
LogP-3.32
Rot. Bonds16

About sodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate

sodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate (PubChem CID 101284083) has the molecular formula C17H31N2NaO4 and a molecular weight of 350.44 g/mol. Its IUPAC name is sodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate.

Molecular Properties

Compound Namesodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate
PubChem CID101284083
Molecular FormulaC17H31N2NaO4
Molecular Weight350.44 g/mol
Exact Mass350.22
IUPAC Namesodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate
SMILESC=CCCC(O)CNCCN(CCC(=O)[O-])CC(O)CCC=C.[Na+]
InChIInChI=1S/C17H32N2O4.Na/c1-3-5-7-15(20)13-18-10-12-19(11-9-17(22)23)14-16(21)8-6-4-2;/h3-4,15-16,18,20-21H,1-2,5-14H2,(H,22,23);/q;+1/p-1
InChIKeyAZMFPUMRZHCWPG-UHFFFAOYSA-M
XLogP-3.32
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 5-3.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoate
CID 101283982
trisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate
CID 101285137
potassium 3-[2-(2-hydroxyhex-5-enylamino)ethylamino]propanoate
CID 101284202
3-[2-(2-hydroxyhex-5-enylamino)ethylamino]propanoic acid
CID 101284182
lithium 2-[2-(2-hydroxyhex-5-enylamino)ethylamino]propanoate
CID 101284217
2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid
CID 101283957
lithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate
CID 101284291
3-[2-[2,3-dihydroxypropyl-[2-(2,3-dihydroxypropylamino)ethyl]amino]ethylamino]propane-1,2-diol
CID 89396769
trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate
CID 101285081
potassium 2-[2-(2-hydroxyhept-6-enylamino)ethylamino]propanoate
CID 101284262
1-(2-but-3-enoxyethylamino)-3-(diethylamino)propan-2-ol
CID 114184079
3-(but-3-enylamino)propane-1,2-diol
CID 66175706

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate?
The IUPAC name of sodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate (CID 101284083) is sodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate.
What is the SMILES notation for sodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate?
The canonical SMILES for sodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate is C=CCCC(O)CNCCN(CCC(=O)[O-])CC(O)CCC=C.[Na+].
What is the InChIKey of sodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate?
The InChIKey is AZMFPUMRZHCWPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H32N2O4.Na/c1-3-5-7-15(20)13-18-10-12-19(11-9-17(22)23)14-16(21)8-6-4-2;/h3-4,15-16,18,20-21H,1-2,5-14H2,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate?
sodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate has a molecular weight of 350.44 g/mol, XLogP of -3.32, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate is sourced from PubChem (CID 101284083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).