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

C39H82NO5+ — CID 23451656

IUPAC2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium
SMILESCCCCCCCCC(O)C(CCC[N+](C)(CCO)CCCC(CCOCCC)C(O)CCCCCCCC)CCOCCC
InChIInChI=1S/C39H82NO5/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/q+1
InChIKeyCIPXEWVFHHCOGW-UHFFFAOYSA-N
MW645.09 g/mol
LogP9.07
Rot. Bonds36

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

2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium (PubChem CID 23451656) has the molecular formula C39H82NO5+ and a molecular weight of 645.09 g/mol. Its IUPAC name is 2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium.

Molecular Properties

Compound Name2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium
PubChem CID23451656
Molecular FormulaC39H82NO5+
Molecular Weight645.09 g/mol
Exact Mass644.62
IUPAC Name2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium
SMILESCCCCCCCCC(O)C(CCC[N+](C)(CCO)CCCC(CCOCCC)C(O)CCCCCCCC)CCOCCC
InChIInChI=1S/C39H82NO5/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/q+1
InChIKeyCIPXEWVFHHCOGW-UHFFFAOYSA-N
XLogP9.07
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.09
LogP ≤ 59.07
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium?
The IUPAC name of 2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium (CID 23451656) is 2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium.
What is the SMILES notation for 2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium?
The canonical SMILES for 2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium is CCCCCCCCC(O)C(CCC[N+](C)(CCO)CCCC(CCOCCC)C(O)CCCCCCCC)CCOCCC.
What is the InChIKey of 2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium?
The InChIKey is CIPXEWVFHHCOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H82NO5/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/q+1.
What are the key properties of 2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium?
2-hydroxyethyl-bis[5-hydroxy-4-(2-propoxyethyl)tridecyl]-methylazanium has a molecular weight of 645.09 g/mol, XLogP of 9.07, 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 is sourced from PubChem (CID 23451656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).