sodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate

C17H33N2NaO4 — CID 101283988

IUPACsodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate
SMILESCCCC/C([O-])=C/N(CCNCC(O)CCCC)CCC(=O)O.[Na+]
InChIInChI=1S/C17H34N2O4.Na/c1-3-5-7-15(20)13-18-10-12-19(11-9-17(22)23)14-16(21)8-6-4-2;/h14-15,18,20-21H,3-13H2,1-2H3,(H,22,23);/q;+1/p-1/b16-14-;
InChIKeyWIEVZDBPGJABMG-ULQCMBKMSA-M
MW352.45 g/mol
LogP-1.70
Rot. Bonds15

About sodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate

sodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate (PubChem CID 101283988) has the molecular formula C17H33N2NaO4 and a molecular weight of 352.45 g/mol. Its IUPAC name is sodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate
PubChem CID101283988
Molecular FormulaC17H33N2NaO4
Molecular Weight352.45 g/mol
Exact Mass352.23
IUPAC Namesodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate
SMILESCCCC/C([O-])=C/N(CCNCC(O)CCCC)CCC(=O)O.[Na+]
InChIInChI=1S/C17H34N2O4.Na/c1-3-5-7-15(20)13-18-10-12-19(11-9-17(22)23)14-16(21)8-6-4-2;/h14-15,18,20-21H,3-13H2,1-2H3,(H,22,23);/q;+1/p-1/b16-14-;
InChIKeyWIEVZDBPGJABMG-ULQCMBKMSA-M
XLogP-1.70
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 5-1.70
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

sodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]hex-1-en-2-olate
CID 101284079
butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol
CID 21332461
potassium 3-[2-(2-hydroxyhexylamino)ethylamino]propanoate
CID 101284168
potassium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoate
CID 101283982
2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid
CID 101283957
1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol
CID 162485170
4-hydroxyoctanoic acid
CID 159216758
sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate
CID 101284188
(2R)-1-[2-[[(2R)-2-hydroxydodecyl]amino]ethylamino]dodecan-2-ol
CID 25129899
1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid)
CID 159703654
2-[bis[2-(2-ethylhexylamino)ethyl]amino]acetic acid
CID 139906477
1-(ethylamino)hexan-2-ol
CID 54078804

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate?
The IUPAC name of sodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate (CID 101283988) is sodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate.
What is the SMILES notation for sodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate?
The canonical SMILES for sodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate is CCCC/C([O-])=C/N(CCNCC(O)CCCC)CCC(=O)O.[Na+].
What is the InChIKey of sodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate?
The InChIKey is WIEVZDBPGJABMG-ULQCMBKMSA-M. The full InChI is InChI=1S/C17H34N2O4.Na/c1-3-5-7-15(20)13-18-10-12-19(11-9-17(22)23)14-16(21)8-6-4-2;/h14-15,18,20-21H,3-13H2,1-2H3,(H,22,23);/q;+1/p-1/b16-14-;.
What are the key properties of sodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate?
sodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate has a molecular weight of 352.45 g/mol, XLogP of -1.70, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate is sourced from PubChem (CID 101283988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).