2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride

C39H82ClNO5 — CID 23451655

IUPAC2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride
SMILESCCCCCCCCC(O)C(CCC[N+](C)(CCO)CCCC(CCOCCC)C(O)CCCCCCCC)CCOCCC.[Cl-]
InChIInChI=1S/C39H82NO5.ClH/c1-6-10-12-14-16-18-24-38(42)36(26-34-44-32-8-3)22-20-28-40(5,30-31-41)29-21-23-37(27-35-45-33-9-4)39(43)25-19-17-15-13-11-7-2;/h36-39,41-43H,6-35H2,1-5H3;1H/q+1;/p-1
InChIKeyONZBJPPPRPYOJS-UHFFFAOYSA-M
MW680.54 g/mol
LogP6.08
Rot. Bonds36

About 2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride

2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride (PubChem CID 23451655) has the molecular formula C39H82ClNO5 and a molecular weight of 680.54 g/mol. Its IUPAC name is 2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride.

Molecular Properties

Compound Name2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride
PubChem CID23451655
Molecular FormulaC39H82ClNO5
Molecular Weight680.54 g/mol
Exact Mass679.59
IUPAC Name2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride
SMILESCCCCCCCCC(O)C(CCC[N+](C)(CCO)CCCC(CCOCCC)C(O)CCCCCCCC)CCOCCC.[Cl-]
InChIInChI=1S/C39H82NO5.ClH/c1-6-10-12-14-16-18-24-38(42)36(26-34-44-32-8-3)22-20-28-40(5,30-31-41)29-21-23-37(27-35-45-33-9-4)39(43)25-19-17-15-13-11-7-2;/h36-39,41-43H,6-35H2,1-5H3;1H/q+1;/p-1
InChIKeyONZBJPPPRPYOJS-UHFFFAOYSA-M
XLogP6.08
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.54
LogP ≤ 56.08
H-Bond Donors ≤ 53
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

ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium chloride
CID 23451669
11-octadecylicosane-1,10,20-triol
CID 174674177
2-dodecoxyethyl-bis(2-hydroxyethyl)-methylazanium
CID 139716436
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
bis(2-hydroxyethyl)-methyl-[3-(8-methylnonoxy)propyl]azanium chloride
CID 15775232
3-butylnonane-1,4-diol
CID 87416344
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061
5-butylundecan-6-ol
CID 89253058
7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol
CID 88834941
7-ethylpentadecan-8-ol
CID 91407819
3-hydroxypropyl-methyl-di(nonyl)azanium chloride
CID 139956736

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride?
The IUPAC name of 2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride (CID 23451655) is 2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride.
What is the SMILES notation for 2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride?
The canonical SMILES for 2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride is CCCCCCCCC(O)C(CCC[N+](C)(CCO)CCCC(CCOCCC)C(O)CCCCCCCC)CCOCCC.[Cl-].
What is the InChIKey of 2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride?
The InChIKey is ONZBJPPPRPYOJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H82NO5.ClH/c1-6-10-12-14-16-18-24-38(42)36(26-34-44-32-8-3)22-20-28-40(5,30-31-41)29-21-23-37(27-35-45-33-9-4)39(43)25-19-17-15-13-11-7-2;/h36-39,41-43H,6-35H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride?
2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride has a molecular weight of 680.54 g/mol, XLogP of 6.08, 36 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium chloride is sourced from PubChem (CID 23451655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).