bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium

C16H30NO5+ — CID 101279614

IUPACbis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium
SMILESCCCCCC/C=C/[N+](CCO)(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C16H29NO5/c1-4-5-6-7-8-9-10-17(11-12-18,13(2)15(19)20)14(3)16(21)22/h9-10,13-14,18H,4-8,11-12H2,1-3H3,(H-,19,20,21,22)/p+1/b10-9+
InChIKeyMRFLKDFWVIVYLR-MDZDMXLPSA-O
MW316.42 g/mol
LogP2.23
Rot. Bonds12

About bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium

bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium (PubChem CID 101279614) has the molecular formula C16H30NO5+ and a molecular weight of 316.42 g/mol. Its IUPAC name is bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium.

Molecular Properties

Compound Namebis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium
PubChem CID101279614
Molecular FormulaC16H30NO5+
Molecular Weight316.42 g/mol
Exact Mass316.21
IUPAC Namebis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium
SMILESCCCCCC/C=C/[N+](CCO)(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C16H29NO5/c1-4-5-6-7-8-9-10-17(11-12-18,13(2)15(19)20)14(3)16(21)22/h9-10,13-14,18H,4-8,11-12H2,1-3H3,(H-,19,20,21,22)/p+1/b10-9+
InChIKeyMRFLKDFWVIVYLR-MDZDMXLPSA-O
XLogP2.23
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-1-enyl]azanium
CID 101281810
2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate
CID 177423064
2-[bis(1-carboxyethyl)-[(E)-pentadec-1-enyl]azaniumyl]propanoate
CID 177492526
sodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate
CID 101281957
2-[bis(1-carboxyethyl)-[(E)-tetracos-15-enyl]azaniumyl]propanoate
CID 177494343
2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate
CID 177445197
2-[bis(1-carboxyethyl)-[(E)-henicos-3-enyl]azaniumyl]propanoate
CID 177495025
2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate
CID 177433078
1-carboxyethyl-bis(hydroxymethyl)-[2-[(E)-oct-1-enoxy]ethyl]azanium
CID 101283320
carbonic acid;(Z)-octadec-9-ene
CID 87599003
(2S)-2-(oct-1-enylamino)propanoic acid
CID 140766840
tris(3-carboxybutyl)-[(E)-tetradec-4-enyl]azanium
CID 177475176

Frequently Asked Questions

What is the IUPAC name of bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium?
The IUPAC name of bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium (CID 101279614) is bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium.
What is the SMILES notation for bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium?
The canonical SMILES for bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium is CCCCCC/C=C/[N+](CCO)(C(C)C(=O)O)C(C)C(=O)O.
What is the InChIKey of bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium?
The InChIKey is MRFLKDFWVIVYLR-MDZDMXLPSA-O. The full InChI is InChI=1S/C16H29NO5/c1-4-5-6-7-8-9-10-17(11-12-18,13(2)15(19)20)14(3)16(21)22/h9-10,13-14,18H,4-8,11-12H2,1-3H3,(H-,19,20,21,22)/p+1/b10-9+.
What are the key properties of bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium?
bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium has a molecular weight of 316.42 g/mol, XLogP of 2.23, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium is sourced from PubChem (CID 101279614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).