1,8-bis[2-(2-hydroxyethoxy)ethylamino]-4,5-dipropyloctane-1,8-diol

C22H48N2O6 — CID 23558080

IUPAC1,8-bis[2-(2-hydroxyethoxy)ethylamino]-4,5-dipropyloctane-1,8-diol
SMILESCCCC(CCC(O)NCCOCCO)C(CCC)CCC(O)NCCOCCO
InChIInChI=1S/C22H48N2O6/c1-3-5-19(7-9-21(27)23-11-15-29-17-13-25)20(6-4-2)8-10-22(28)24-12-16-30-18-14-26/h19-28H,3-18H2,1-2H3
InChIKeyCFRQKGQHFQOGHO-UHFFFAOYSA-N
MW436.63 g/mol
LogP1.21
Rot. Bonds23

About 1,8-bis[2-(2-hydroxyethoxy)ethylamino]-4,5-dipropyloctane-1,8-diol

1,8-bis[2-(2-hydroxyethoxy)ethylamino]-4,5-dipropyloctane-1,8-diol (PubChem CID 23558080) has the molecular formula C22H48N2O6 and a molecular weight of 436.63 g/mol. Its IUPAC name is 1,8-bis[2-(2-hydroxyethoxy)ethylamino]-4,5-dipropyloctane-1,8-diol.

Molecular Properties

Compound Name1,8-bis[2-(2-hydroxyethoxy)ethylamino]-4,5-dipropyloctane-1,8-diol
PubChem CID23558080
Molecular FormulaC22H48N2O6
Molecular Weight436.63 g/mol
Exact Mass436.35
IUPAC Name1,8-bis[2-(2-hydroxyethoxy)ethylamino]-4,5-dipropyloctane-1,8-diol
SMILESCCCC(CCC(O)NCCOCCO)C(CCC)CCC(O)NCCOCCO
InChIInChI=1S/C22H48N2O6/c1-3-5-19(7-9-21(27)23-11-15-29-17-13-25)20(6-4-2)8-10-22(28)24-12-16-30-18-14-26/h19-28H,3-18H2,1-2H3
InChIKeyCFRQKGQHFQOGHO-UHFFFAOYSA-N
XLogP1.21
TPSA123.44 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 51.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-bis[2-(2-hydroxyethoxy)ethylamino]-4,5-dipropyloctane-1,8-diol?
The IUPAC name of 1,8-bis[2-(2-hydroxyethoxy)ethylamino]-4,5-dipropyloctane-1,8-diol (CID 23558080) is 1,8-bis[2-(2-hydroxyethoxy)ethylamino]-4,5-dipropyloctane-1,8-diol.
What is the SMILES notation for 1,8-bis[2-(2-hydroxyethoxy)ethylamino]-4,5-dipropyloctane-1,8-diol?
The canonical SMILES for 1,8-bis[2-(2-hydroxyethoxy)ethylamino]-4,5-dipropyloctane-1,8-diol is CCCC(CCC(O)NCCOCCO)C(CCC)CCC(O)NCCOCCO.
What is the InChIKey of 1,8-bis[2-(2-hydroxyethoxy)ethylamino]-4,5-dipropyloctane-1,8-diol?
The InChIKey is CFRQKGQHFQOGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N2O6/c1-3-5-19(7-9-21(27)23-11-15-29-17-13-25)20(6-4-2)8-10-22(28)24-12-16-30-18-14-26/h19-28H,3-18H2,1-2H3.
What are the key properties of 1,8-bis[2-(2-hydroxyethoxy)ethylamino]-4,5-dipropyloctane-1,8-diol?
1,8-bis[2-(2-hydroxyethoxy)ethylamino]-4,5-dipropyloctane-1,8-diol has a molecular weight of 436.63 g/mol, XLogP of 1.21, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis[2-(2-hydroxyethoxy)ethylamino]-4,5-dipropyloctane-1,8-diol is sourced from PubChem (CID 23558080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).