1-[bis(2-hydroxyethyl)amino]-3-[4-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]butoxy]propan-2-ol;2-(2-hydroxyethylamino)ethanol;methane;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane

C33H73N3O14 — CID 159734096

IUPAC1-[bis(2-hydroxyethyl)amino]-3-[4-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]butoxy]propan-2-ol;2-(2-hydroxyethylamino)ethanol;methane;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane
SMILESC.C(CCOCC1CO1)COCC1CO1.OCCN(CCO)CC(O)COCCCCOCC(O)CN(CCO)CCO.OCCNCCO
InChIInChI=1S/C18H40N2O8.C10H18O4.C4H11NO2.CH4/c21-7-3-19(4-8-22)13-17(25)15-27-11-1-2-12-28-16-18(26)14-20(5-9-23)6-10-24;1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10;6-3-1-5-2-4-7;/h17-18,21-26H,1-16H2;9-10H,1-8H2;5-7H,1-4H2;1H4
InChIKeyNBPQIMKICQVJRX-UHFFFAOYSA-N
MW735.95 g/mol
LogP-3.11
Rot. Bonds34

About 1-[bis(2-hydroxyethyl)amino]-3-[4-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]butoxy]propan-2-ol;2-(2-hydroxyethylamino)ethanol;methane;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane

1-[bis(2-hydroxyethyl)amino]-3-[4-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]butoxy]propan-2-ol;2-(2-hydroxyethylamino)ethanol;methane;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane (PubChem CID 159734096) has the molecular formula C33H73N3O14 and a molecular weight of 735.95 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]-3-[4-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]butoxy]propan-2-ol;2-(2-hydroxyethylamino)ethanol;methane;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]-3-[4-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]butoxy]propan-2-ol;2-(2-hydroxyethylamino)ethanol;methane;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane
PubChem CID159734096
Molecular FormulaC33H73N3O14
Molecular Weight735.95 g/mol
Exact Mass735.51
IUPAC Name1-[bis(2-hydroxyethyl)amino]-3-[4-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]butoxy]propan-2-ol;2-(2-hydroxyethylamino)ethanol;methane;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane
SMILESC.C(CCOCC1CO1)COCC1CO1.OCCN(CCO)CC(O)COCCCCOCC(O)CN(CCO)CCO.OCCNCCO
InChIInChI=1S/C18H40N2O8.C10H18O4.C4H11NO2.CH4/c21-7-3-19(4-8-22)13-17(25)15-27-11-1-2-12-28-16-18(26)14-20(5-9-23)6-10-24;1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10;6-3-1-5-2-4-7;/h17-18,21-26H,1-16H2;9-10H,1-8H2;5-7H,1-4H2;1H4
InChIKeyNBPQIMKICQVJRX-UHFFFAOYSA-N
XLogP-3.11
TPSA242.33 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.95
LogP ≤ 5-3.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane
CID 162098827
1-butoxy-3-[2-hydroxyethyl(propyl)amino]propan-2-ol
CID 107263779
10-(oxiran-2-ylmethoxy)decan-1-ol
CID 141116749
1-[bis(3-trimethoxysilylpropyl)amino]-3-(3-trimethoxysilylpropoxy)propan-2-ol;3-isocyanatopropyl(trimethoxy)silane;trimethoxy-[3-(oxiran-2-ylmethoxy)propyl]silane;3-trimethoxysilyl-N-(3-trimethoxysilylpropyl)propan-1-amine;1,1,3-tris(3-trimethoxysilylpropyl)urea
CID 158945608
2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol)
CID 19926009
bis(1-methanidyloxy-3-[3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol);rutherfordium
CID 177273640
2-[[(Z)-octadec-9-enoxy]methyl]oxirane;1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-ol
CID 158034991
2-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxymethyl]oxirane
CID 130476668
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane
CID 130476685
2-[18-(oxiran-2-ylmethoxy)octadecoxymethyl]oxirane
CID 172718038
1-[bis(2-hydroxyethyl)amino]-3-ethoxypropan-2-ol
CID 63932330
1-butoxy-3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propan-2-ol
CID 107483861

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-[4-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]butoxy]propan-2-ol;2-(2-hydroxyethylamino)ethanol;methane;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-[4-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]butoxy]propan-2-ol;2-(2-hydroxyethylamino)ethanol;methane;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane (CID 159734096) is 1-[bis(2-hydroxyethyl)amino]-3-[4-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]butoxy]propan-2-ol;2-(2-hydroxyethylamino)ethanol;methane;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]-3-[4-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]butoxy]propan-2-ol;2-(2-hydroxyethylamino)ethanol;methane;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]-3-[4-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]butoxy]propan-2-ol;2-(2-hydroxyethylamino)ethanol;methane;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane is C.C(CCOCC1CO1)COCC1CO1.OCCN(CCO)CC(O)COCCCCOCC(O)CN(CCO)CCO.OCCNCCO.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]-3-[4-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]butoxy]propan-2-ol;2-(2-hydroxyethylamino)ethanol;methane;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane?
The InChIKey is NBPQIMKICQVJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N2O8.C10H18O4.C4H11NO2.CH4/c21-7-3-19(4-8-22)13-17(25)15-27-11-1-2-12-28-16-18(26)14-20(5-9-23)6-10-24;1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10;6-3-1-5-2-4-7;/h17-18,21-26H,1-16H2;9-10H,1-8H2;5-7H,1-4H2;1H4.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]-3-[4-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]butoxy]propan-2-ol;2-(2-hydroxyethylamino)ethanol;methane;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane?
1-[bis(2-hydroxyethyl)amino]-3-[4-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]butoxy]propan-2-ol;2-(2-hydroxyethylamino)ethanol;methane;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane has a molecular weight of 735.95 g/mol, XLogP of -3.11, 34 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)amino]-3-[4-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]butoxy]propan-2-ol;2-(2-hydroxyethylamino)ethanol;methane;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane is sourced from PubChem (CID 159734096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).