carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium

C20H38NO5+ — CID 101276037

IUPACcarboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium
SMILESC/C=C/CCCC(O)C[N+](CCO)(CC(=O)O)CC(O)CCC/C=C/C
InChIInChI=1S/C20H37NO5/c1-3-5-7-9-11-18(23)15-21(13-14-22,17-20(25)26)16-19(24)12-10-8-6-4-2/h3-6,18-19,22-24H,7-17H2,1-2H3/p+1/b5-3+,6-4+
InChIKeyCWQSPEMAFMYDNQ-GGWOSOGESA-O
MW372.53 g/mol
LogP2.09
Rot. Bonds16

About carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium

carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium (PubChem CID 101276037) has the molecular formula C20H38NO5+ and a molecular weight of 372.53 g/mol. Its IUPAC name is carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium
PubChem CID101276037
Molecular FormulaC20H38NO5+
Molecular Weight372.53 g/mol
Exact Mass372.27
IUPAC Namecarboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium
SMILESC/C=C/CCCC(O)C[N+](CCO)(CC(=O)O)CC(O)CCC/C=C/C
InChIInChI=1S/C20H37NO5/c1-3-5-7-9-11-18(23)15-21(13-14-22,17-20(25)26)16-19(24)12-10-8-6-4-2/h3-6,18-19,22-24H,7-17H2,1-2H3/p+1/b5-3+,6-4+
InChIKeyCWQSPEMAFMYDNQ-GGWOSOGESA-O
XLogP2.09
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium?
The IUPAC name of carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium (CID 101276037) is carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium.
What is the SMILES notation for carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium?
The canonical SMILES for carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium is C/C=C/CCCC(O)C[N+](CCO)(CC(=O)O)CC(O)CCC/C=C/C.
What is the InChIKey of carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium?
The InChIKey is CWQSPEMAFMYDNQ-GGWOSOGESA-O. The full InChI is InChI=1S/C20H37NO5/c1-3-5-7-9-11-18(23)15-21(13-14-22,17-20(25)26)16-19(24)12-10-8-6-4-2/h3-6,18-19,22-24H,7-17H2,1-2H3/p+1/b5-3+,6-4+.
What are the key properties of carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium?
carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium has a molecular weight of 372.53 g/mol, XLogP of 2.09, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium is sourced from PubChem (CID 101276037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).