1,9-bis[2-(2-hydroxyethoxy)ethylamino]-5-[3-hydroxy-3-[2-(2-hydroxyethoxy)ethylamino]propyl]-4,5,6-tripropylnonane-1,9-diol

C33H71N3O9 — CID 23558081

IUPAC1,9-bis[2-(2-hydroxyethoxy)ethylamino]-5-[3-hydroxy-3-[2-(2-hydroxyethoxy)ethylamino]propyl]-4,5,6-tripropylnonane-1,9-diol
SMILESCCCC(CCC(O)NCCOCCO)C(CCC)(CCC(O)NCCOCCO)C(CCC)CCC(O)NCCOCCO
InChIInChI=1S/C33H71N3O9/c1-4-7-28(9-11-30(40)34-16-22-43-25-19-37)33(14-6-3,15-13-32(42)36-18-24-45-27-21-39)29(8-5-2)10-12-31(41)35-17-23-44-26-20-38/h28-32,34-42H,4-27H2,1-3H3
InChIKeySYHQJHBGBSMLGG-UHFFFAOYSA-N
MW653.94 g/mol
LogP1.70
Rot. Bonds35

About 1,9-bis[2-(2-hydroxyethoxy)ethylamino]-5-[3-hydroxy-3-[2-(2-hydroxyethoxy)ethylamino]propyl]-4,5,6-tripropylnonane-1,9-diol

1,9-bis[2-(2-hydroxyethoxy)ethylamino]-5-[3-hydroxy-3-[2-(2-hydroxyethoxy)ethylamino]propyl]-4,5,6-tripropylnonane-1,9-diol (PubChem CID 23558081) has the molecular formula C33H71N3O9 and a molecular weight of 653.94 g/mol. Its IUPAC name is 1,9-bis[2-(2-hydroxyethoxy)ethylamino]-5-[3-hydroxy-3-[2-(2-hydroxyethoxy)ethylamino]propyl]-4,5,6-tripropylnonane-1,9-diol.

Molecular Properties

Compound Name1,9-bis[2-(2-hydroxyethoxy)ethylamino]-5-[3-hydroxy-3-[2-(2-hydroxyethoxy)ethylamino]propyl]-4,5,6-tripropylnonane-1,9-diol
PubChem CID23558081
Molecular FormulaC33H71N3O9
Molecular Weight653.94 g/mol
Exact Mass653.52
IUPAC Name1,9-bis[2-(2-hydroxyethoxy)ethylamino]-5-[3-hydroxy-3-[2-(2-hydroxyethoxy)ethylamino]propyl]-4,5,6-tripropylnonane-1,9-diol
SMILESCCCC(CCC(O)NCCOCCO)C(CCC)(CCC(O)NCCOCCO)C(CCC)CCC(O)NCCOCCO
InChIInChI=1S/C33H71N3O9/c1-4-7-28(9-11-30(40)34-16-22-43-25-19-37)33(14-6-3,15-13-32(42)36-18-24-45-27-21-39)29(8-5-2)10-12-31(41)35-17-23-44-26-20-38/h28-32,34-42H,4-27H2,1-3H3
InChIKeySYHQJHBGBSMLGG-UHFFFAOYSA-N
XLogP1.70
TPSA185.16 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.94
LogP ≤ 51.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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 1,9-bis[2-(2-hydroxyethoxy)ethylamino]-5-[3-hydroxy-3-[2-(2-hydroxyethoxy)ethylamino]propyl]-4,5,6-tripropylnonane-1,9-diol?
The IUPAC name of 1,9-bis[2-(2-hydroxyethoxy)ethylamino]-5-[3-hydroxy-3-[2-(2-hydroxyethoxy)ethylamino]propyl]-4,5,6-tripropylnonane-1,9-diol (CID 23558081) is 1,9-bis[2-(2-hydroxyethoxy)ethylamino]-5-[3-hydroxy-3-[2-(2-hydroxyethoxy)ethylamino]propyl]-4,5,6-tripropylnonane-1,9-diol.
What is the SMILES notation for 1,9-bis[2-(2-hydroxyethoxy)ethylamino]-5-[3-hydroxy-3-[2-(2-hydroxyethoxy)ethylamino]propyl]-4,5,6-tripropylnonane-1,9-diol?
The canonical SMILES for 1,9-bis[2-(2-hydroxyethoxy)ethylamino]-5-[3-hydroxy-3-[2-(2-hydroxyethoxy)ethylamino]propyl]-4,5,6-tripropylnonane-1,9-diol is CCCC(CCC(O)NCCOCCO)C(CCC)(CCC(O)NCCOCCO)C(CCC)CCC(O)NCCOCCO.
What is the InChIKey of 1,9-bis[2-(2-hydroxyethoxy)ethylamino]-5-[3-hydroxy-3-[2-(2-hydroxyethoxy)ethylamino]propyl]-4,5,6-tripropylnonane-1,9-diol?
The InChIKey is SYHQJHBGBSMLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H71N3O9/c1-4-7-28(9-11-30(40)34-16-22-43-25-19-37)33(14-6-3,15-13-32(42)36-18-24-45-27-21-39)29(8-5-2)10-12-31(41)35-17-23-44-26-20-38/h28-32,34-42H,4-27H2,1-3H3.
What are the key properties of 1,9-bis[2-(2-hydroxyethoxy)ethylamino]-5-[3-hydroxy-3-[2-(2-hydroxyethoxy)ethylamino]propyl]-4,5,6-tripropylnonane-1,9-diol?
1,9-bis[2-(2-hydroxyethoxy)ethylamino]-5-[3-hydroxy-3-[2-(2-hydroxyethoxy)ethylamino]propyl]-4,5,6-tripropylnonane-1,9-diol has a molecular weight of 653.94 g/mol, XLogP of 1.70, 35 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-bis[2-(2-hydroxyethoxy)ethylamino]-5-[3-hydroxy-3-[2-(2-hydroxyethoxy)ethylamino]propyl]-4,5,6-tripropylnonane-1,9-diol is sourced from PubChem (CID 23558081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).