sodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-2-enyl]amino]ethylamino]hex-2-en-2-olate

C17H31N2NaO4 — CID 101284080

IUPACsodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-2-enyl]amino]ethylamino]hex-2-en-2-olate
SMILESCCC/C=C(\[O-])CNCCN(CCC(=O)O)C/C(O)=C/CCC.[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;/h7-8,18,20-21H,3-6,9-14H2,1-2H3,(H,22,23);/q;+1/p-1/b15-7-,16-8-;
InChIKeyMGWMRQCZBWEVGD-VROKIKRHSA-M
MW350.44 g/mol
LogP-1.36
Rot. Bonds14

About sodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-2-enyl]amino]ethylamino]hex-2-en-2-olate

sodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-2-enyl]amino]ethylamino]hex-2-en-2-olate (PubChem CID 101284080) has the molecular formula C17H31N2NaO4 and a molecular weight of 350.44 g/mol. Its IUPAC name is sodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-2-enyl]amino]ethylamino]hex-2-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-2-enyl]amino]ethylamino]hex-2-en-2-olate
PubChem CID101284080
Molecular FormulaC17H31N2NaO4
Molecular Weight350.44 g/mol
Exact Mass350.22
IUPAC Namesodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-2-enyl]amino]ethylamino]hex-2-en-2-olate
SMILESCCC/C=C(\[O-])CNCCN(CCC(=O)O)C/C(O)=C/CCC.[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;/h7-8,18,20-21H,3-6,9-14H2,1-2H3,(H,22,23);/q;+1/p-1/b15-7-,16-8-;
InChIKeyMGWMRQCZBWEVGD-VROKIKRHSA-M
XLogP-1.36
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tripotassium;3-[2-[2-carboxyethyl-[(Z)-2-oxidohex-2-enyl]amino]ethyl-(2-carboxylatoethyl)amino]propanoate
CID 101285149
2-[2-[carboxymethyl(propyl)amino]ethylamino]acetic acid
CID 143929196
3-[2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]ethyl-propylamino]propanoic acid
CID 130195991
2-[[(Z)-2-hydroxyhex-2-enyl]-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl]amino]propanoic acid
CID 101284045
2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]ethylamino]acetic acid
CID 89045001
3-hydroxyhept-3-enoic acid
CID 173143432
3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid
CID 18730704
2-[2-[bis(carboxymethyl)amino]ethylamino]acetic acid;copper
CID 155766345
CID 146586315
CID 146586315
3-[2-(diethylamino)ethylamino]propanoic acid
CID 28830296
2-[2-[carboxymethyl-[2-[carboxymethyl-[2-(ethylamino)ethyl]amino]ethyl]amino]ethyl-ethylamino]acetic acid
CID 175812978
2-[2-[carboxymethyl(2-oxopropyl)amino]ethylamino]acetic acid
CID 89065642

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-2-enyl]amino]ethylamino]hex-2-en-2-olate?
The IUPAC name of sodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-2-enyl]amino]ethylamino]hex-2-en-2-olate (CID 101284080) is sodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-2-enyl]amino]ethylamino]hex-2-en-2-olate.
What is the SMILES notation for sodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-2-enyl]amino]ethylamino]hex-2-en-2-olate?
The canonical SMILES for sodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-2-enyl]amino]ethylamino]hex-2-en-2-olate is CCC/C=C(\[O-])CNCCN(CCC(=O)O)C/C(O)=C/CCC.[Na+].
What is the InChIKey of sodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-2-enyl]amino]ethylamino]hex-2-en-2-olate?
The InChIKey is MGWMRQCZBWEVGD-VROKIKRHSA-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;/h7-8,18,20-21H,3-6,9-14H2,1-2H3,(H,22,23);/q;+1/p-1/b15-7-,16-8-;.
What are the key properties of sodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-2-enyl]amino]ethylamino]hex-2-en-2-olate?
sodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-2-enyl]amino]ethylamino]hex-2-en-2-olate has a molecular weight of 350.44 g/mol, XLogP of -1.36, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-2-enyl]amino]ethylamino]hex-2-en-2-olate is sourced from PubChem (CID 101284080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).