1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;4-(2-hydroxy-3-methanidyloxypropoxy)-7-methoxy-1H-quinolin-2-one;rutherfordium

C20H29NO9Rf-2 — CID 177262319

IUPAC1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;4-(2-hydroxy-3-methanidyloxypropoxy)-7-methoxy-1H-quinolin-2-one;rutherfordium
SMILES[CH2-]OCC(O)COCCO.[CH2-]OCC(O)COc1cc(=O)[nH]c2cc(OC)ccc12.[Rf]
InChIInChI=1S/C14H16NO5.C6H13O4.Rf/c1-18-7-9(16)8-20-13-6-14(17)15-12-5-10(19-2)3-4-11(12)13;1-9-4-6(8)5-10-3-2-7;/h3-6,9,16H,1,7-8H2,2H3,(H,15,17);6-8H,1-5H2;/q2*-1;
InChIKeyDQEICPCHYHQXRF-UHFFFAOYSA-N
MW694.45 g/mol
LogP0.25
Rot. Bonds12

About 1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;4-(2-hydroxy-3-methanidyloxypropoxy)-7-methoxy-1H-quinolin-2-one;rutherfordium

1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;4-(2-hydroxy-3-methanidyloxypropoxy)-7-methoxy-1H-quinolin-2-one;rutherfordium (PubChem CID 177262319) has the molecular formula C20H29NO9Rf-2 and a molecular weight of 694.45 g/mol. Its IUPAC name is 1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;4-(2-hydroxy-3-methanidyloxypropoxy)-7-methoxy-1H-quinolin-2-one;rutherfordium.

Molecular Properties

Compound Name1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;4-(2-hydroxy-3-methanidyloxypropoxy)-7-methoxy-1H-quinolin-2-one;rutherfordium
PubChem CID177262319
Molecular FormulaC20H29NO9Rf-2
Molecular Weight694.45 g/mol
Exact Mass694.31
IUPAC Name1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;4-(2-hydroxy-3-methanidyloxypropoxy)-7-methoxy-1H-quinolin-2-one;rutherfordium
SMILES[CH2-]OCC(O)COCCO.[CH2-]OCC(O)COc1cc(=O)[nH]c2cc(OC)ccc12.[Rf]
InChIInChI=1S/C14H16NO5.C6H13O4.Rf/c1-18-7-9(16)8-20-13-6-14(17)15-12-5-10(19-2)3-4-11(12)13;1-9-4-6(8)5-10-3-2-7;/h3-6,9,16H,1,7-8H2,2H3,(H,15,17);6-8H,1-5H2;/q2*-1;
InChIKeyDQEICPCHYHQXRF-UHFFFAOYSA-N
XLogP0.25
TPSA139.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.45
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

7-(2-hydroxy-3-methanidyloxypropoxy)-1H-quinolin-2-one;methanol;rutherfordium
CID 177262297
7-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]-1H-quinolin-2-one
CID 177262317
tris(1,3-dimethanidyloxypropan-2-ol);bis(1-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]-3-methanidyloxypropan-2-ol);tetrakis(rutherfordium)
CID 177274089
1-[2-(aminomethyl)-5-methoxyphenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988558
1-[2-(aminomethyl)-4-methoxyphenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988442
bis(1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol);1-[3-(2-hydroxy-3-methanidyloxypropoxy)propoxy]-3-methanidyloxypropan-2-ol;hexakis(rutherfordium)
CID 177273686
1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone
CID 107263247
1-(2-hydroxyethoxy)-3-phenoxypropan-2-ol
CID 70425205
(1R)-1-[2-[2-(2-hydroxyethoxy)ethoxy]-4-methoxyphenyl]ethanol
CID 82001346
1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;1-methanidyloxy-4-(2-propoxyethoxy)butan-2-ol;rutherfordium
CID 177262277
1,8-dimethanidyloxyoctane-2,7-diol;bis(1,3-dimethanidyloxypropan-2-ol);bis(1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol);tetrakis(rutherfordium)
CID 177274110
7-methoxy-4-(2-octadecoxyphenyl)-1H-quinolin-2-one
CID 5128459

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;4-(2-hydroxy-3-methanidyloxypropoxy)-7-methoxy-1H-quinolin-2-one;rutherfordium?
The IUPAC name of 1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;4-(2-hydroxy-3-methanidyloxypropoxy)-7-methoxy-1H-quinolin-2-one;rutherfordium (CID 177262319) is 1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;4-(2-hydroxy-3-methanidyloxypropoxy)-7-methoxy-1H-quinolin-2-one;rutherfordium.
What is the SMILES notation for 1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;4-(2-hydroxy-3-methanidyloxypropoxy)-7-methoxy-1H-quinolin-2-one;rutherfordium?
The canonical SMILES for 1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;4-(2-hydroxy-3-methanidyloxypropoxy)-7-methoxy-1H-quinolin-2-one;rutherfordium is [CH2-]OCC(O)COCCO.[CH2-]OCC(O)COc1cc(=O)[nH]c2cc(OC)ccc12.[Rf].
What is the InChIKey of 1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;4-(2-hydroxy-3-methanidyloxypropoxy)-7-methoxy-1H-quinolin-2-one;rutherfordium?
The InChIKey is DQEICPCHYHQXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO5.C6H13O4.Rf/c1-18-7-9(16)8-20-13-6-14(17)15-12-5-10(19-2)3-4-11(12)13;1-9-4-6(8)5-10-3-2-7;/h3-6,9,16H,1,7-8H2,2H3,(H,15,17);6-8H,1-5H2;/q2*-1;.
What are the key properties of 1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;4-(2-hydroxy-3-methanidyloxypropoxy)-7-methoxy-1H-quinolin-2-one;rutherfordium?
1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;4-(2-hydroxy-3-methanidyloxypropoxy)-7-methoxy-1H-quinolin-2-one;rutherfordium has a molecular weight of 694.45 g/mol, XLogP of 0.25, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxy)-3-methanidyloxypropan-2-ol;4-(2-hydroxy-3-methanidyloxypropoxy)-7-methoxy-1H-quinolin-2-one;rutherfordium is sourced from PubChem (CID 177262319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).