CID 57349941

C26H48N2Na2O6 — CID 57349941

IUPAC—
SMILESCCCCCCCCCCCCCCCC=CC1=NCC[N+]1(CCOCC(=O)O)CC(=O)O.[Na].[Na].[OH-]
InChIInChI=1S/C26H46N2O5.2Na.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-27-18-19-28(24,22-25(29)30)20-21-33-23-26(31)32;;;/h16-17H,2-15,18-23H2,1H3,(H-,29,30,31,32);;;1H2
InChIKeyLTWUBMHETLRNBO-UHFFFAOYSA-N
MW530.66 g/mol
LogP4.50
Rot. Bonds22

About CID 57349941

CID 57349941 (PubChem CID 57349941) has the molecular formula C26H48N2Na2O6 and a molecular weight of 530.66 g/mol.

Molecular Properties

Compound NameCID 57349941
PubChem CID57349941
Molecular FormulaC26H48N2Na2O6
Molecular Weight530.66 g/mol
Exact Mass530.33
IUPAC Name—
SMILESCCCCCCCCCCCCCCCC=CC1=NCC[N+]1(CCOCC(=O)O)CC(=O)O.[Na].[Na].[OH-]
InChIInChI=1S/C26H46N2O5.2Na.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-27-18-19-28(24,22-25(29)30)20-21-33-23-26(31)32;;;/h16-17H,2-15,18-23H2,1H3,(H-,29,30,31,32);;;1H2
InChIKeyLTWUBMHETLRNBO-UHFFFAOYSA-N
XLogP4.50
TPSA126.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate
CID 174730002
N-[2-[1-ethyl-2-[(E)-octadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101331593
2-[1-ethyl-2-[(E)-non-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101329770
2-[1-ethyl-2-[(E)-henicos-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330750
2-[1-ethyl-2-[(E)-tetradec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330075
2-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330154
N-[2-[1-ethyl-2-[(E)-hept-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]acetamide
CID 101330856
2-(1-ethyl-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol;hydrobromide
CID 67543652
sodium;3-[2-[(E)-heptadec-1-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonic acid;hydroxide
CID 133065551
2-(1-amino-2-heptadec-1-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 161461467
sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate
CID 165363739
1-[1-ethyl-2-[(E)-pentadec-1-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330140

Frequently Asked Questions

What is the IUPAC name of CID 57349941?
The IUPAC name of CID 57349941 (CID 57349941) is not available.
What is the SMILES notation for CID 57349941?
The canonical SMILES for CID 57349941 is CCCCCCCCCCCCCCCC=CC1=NCC[N+]1(CCOCC(=O)O)CC(=O)O.[Na].[Na].[OH-].
What is the InChIKey of CID 57349941?
The InChIKey is LTWUBMHETLRNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O5.2Na.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-27-18-19-28(24,22-25(29)30)20-21-33-23-26(31)32;;;/h16-17H,2-15,18-23H2,1H3,(H-,29,30,31,32);;;1H2.
What are the key properties of CID 57349941?
CID 57349941 has a molecular weight of 530.66 g/mol, XLogP of 4.50, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57349941 is sourced from PubChem (CID 57349941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).