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

C17H31KN2O4 — CID 101284069

IUPACpotassium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]hex-1-en-2-olate
SMILESCCCC/C([O-])=C/NCCN(/C=C(\O)CCCC)CCC(=O)O.[K+]
InChIInChI=1S/C17H32N2O4.K/c1-3-5-7-15(20)13-18-10-12-19(11-9-17(22)23)14-16(21)8-6-4-2;/h13-14,18,20-21H,3-12H2,1-2H3,(H,22,23);/q;+1/p-1/b15-13-,16-14-;
InChIKeyHQBVMZOUMROSSA-MWEBDPMNSA-M
MW366.54 g/mol
LogP-0.66
Rot. Bonds14

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

potassium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]hex-1-en-2-olate (PubChem CID 101284069) has the molecular formula C17H31KN2O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is potassium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]hex-1-en-2-olate.

Molecular Properties

Compound Namepotassium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]hex-1-en-2-olate
PubChem CID101284069
Molecular FormulaC17H31KN2O4
Molecular Weight366.54 g/mol
Exact Mass366.19
IUPAC Namepotassium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]hex-1-en-2-olate
SMILESCCCC/C([O-])=C/NCCN(/C=C(\O)CCCC)CCC(=O)O.[K+]
InChIInChI=1S/C17H32N2O4.K/c1-3-5-7-15(20)13-18-10-12-19(11-9-17(22)23)14-16(21)8-6-4-2;/h13-14,18,20-21H,3-12H2,1-2H3,(H,22,23);/q;+1/p-1/b15-13-,16-14-;
InChIKeyHQBVMZOUMROSSA-MWEBDPMNSA-M
XLogP-0.66
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 5-0.66
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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Frequently Asked Questions

What is the IUPAC name of potassium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]hex-1-en-2-olate?
The IUPAC name of potassium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]hex-1-en-2-olate (CID 101284069) is potassium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]hex-1-en-2-olate.
What is the SMILES notation for potassium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]hex-1-en-2-olate?
The canonical SMILES for potassium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]hex-1-en-2-olate is CCCC/C([O-])=C/NCCN(/C=C(\O)CCCC)CCC(=O)O.[K+].
What is the InChIKey of potassium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]hex-1-en-2-olate?
The InChIKey is HQBVMZOUMROSSA-MWEBDPMNSA-M. The full InChI is InChI=1S/C17H32N2O4.K/c1-3-5-7-15(20)13-18-10-12-19(11-9-17(22)23)14-16(21)8-6-4-2;/h13-14,18,20-21H,3-12H2,1-2H3,(H,22,23);/q;+1/p-1/b15-13-,16-14-;.
What are the key properties of potassium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]hex-1-en-2-olate?
potassium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]hex-1-en-2-olate has a molecular weight of 366.54 g/mol, XLogP of -0.66, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]hex-1-en-2-olate is sourced from PubChem (CID 101284069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).