bis(2,2-bis(methanidyloxymethyl)propane-1,3-diol);bis(4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methanidyloxybutan-2-ol);hexakis(rutherfordium)

C38H74O18Rf6-6 — CID 177274023

IUPACbis(2,2-bis(methanidyloxymethyl)propane-1,3-diol);bis(4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methanidyloxybutan-2-ol);hexakis(rutherfordium)
SMILESC=CCCOCC(O)COCCC(O)CO[CH2-].C=CCCOCC(O)COCCC(O)CO[CH2-].[CH2-]OCC(CO)(CO)CO[CH2-].[CH2-]OCC(CO)(CO)CO[CH2-].[Rf].[Rf].[Rf].[Rf].[Rf].[Rf]
InChIInChI=1S/2C12H23O5.2C7H14O4.6Rf/c2*1-3-4-6-16-9-12(14)10-17-7-5-11(13)8-15-2;2*1-10-5-7(3-8,4-9)6-11-2;;;;;;/h2*3,11-14H,1-2,4-10H2;2*8-9H,1-6H2;;;;;;/q2*-1;2*-2;;;;;;
InChIKeyOHRTVFRRSUCGOK-UHFFFAOYSA-N
MW2420.99 g/mol
LogP0.18
Rot. Bonds36

About bis(2,2-bis(methanidyloxymethyl)propane-1,3-diol);bis(4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methanidyloxybutan-2-ol);hexakis(rutherfordium)

bis(2,2-bis(methanidyloxymethyl)propane-1,3-diol);bis(4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methanidyloxybutan-2-ol);hexakis(rutherfordium) (PubChem CID 177274023) has the molecular formula C38H74O18Rf6-6 and a molecular weight of 2420.99 g/mol. Its IUPAC name is bis(2,2-bis(methanidyloxymethyl)propane-1,3-diol);bis(4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methanidyloxybutan-2-ol);hexakis(rutherfordium).

Molecular Properties

Compound Namebis(2,2-bis(methanidyloxymethyl)propane-1,3-diol);bis(4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methanidyloxybutan-2-ol);hexakis(rutherfordium)
PubChem CID177274023
Molecular FormulaC38H74O18Rf6-6
Molecular Weight2420.99 g/mol
Exact Mass2421.22
IUPAC Namebis(2,2-bis(methanidyloxymethyl)propane-1,3-diol);bis(4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methanidyloxybutan-2-ol);hexakis(rutherfordium)
SMILESC=CCCOCC(O)COCCC(O)CO[CH2-].C=CCCOCC(O)COCCC(O)CO[CH2-].[CH2-]OCC(CO)(CO)CO[CH2-].[CH2-]OCC(CO)(CO)CO[CH2-].[Rf].[Rf].[Rf].[Rf].[Rf].[Rf]
InChIInChI=1S/2C12H23O5.2C7H14O4.6Rf/c2*1-3-4-6-16-9-12(14)10-17-7-5-11(13)8-15-2;2*1-10-5-7(3-8,4-9)6-11-2;;;;;;/h2*3,11-14H,1-2,4-10H2;2*8-9H,1-6H2;;;;;;/q2*-1;2*-2;;;;;;
InChIKeyOHRTVFRRSUCGOK-UHFFFAOYSA-N
XLogP0.18
TPSA254.14 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002420.99
LogP ≤ 50.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,2-bis(methanidyloxymethyl)propane-1,3-diol);bis(4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methanidyloxybutan-2-ol);hexakis(rutherfordium)?
The IUPAC name of bis(2,2-bis(methanidyloxymethyl)propane-1,3-diol);bis(4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methanidyloxybutan-2-ol);hexakis(rutherfordium) (CID 177274023) is bis(2,2-bis(methanidyloxymethyl)propane-1,3-diol);bis(4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methanidyloxybutan-2-ol);hexakis(rutherfordium).
What is the SMILES notation for bis(2,2-bis(methanidyloxymethyl)propane-1,3-diol);bis(4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methanidyloxybutan-2-ol);hexakis(rutherfordium)?
The canonical SMILES for bis(2,2-bis(methanidyloxymethyl)propane-1,3-diol);bis(4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methanidyloxybutan-2-ol);hexakis(rutherfordium) is C=CCCOCC(O)COCCC(O)CO[CH2-].C=CCCOCC(O)COCCC(O)CO[CH2-].[CH2-]OCC(CO)(CO)CO[CH2-].[CH2-]OCC(CO)(CO)CO[CH2-].[Rf].[Rf].[Rf].[Rf].[Rf].[Rf].
What is the InChIKey of bis(2,2-bis(methanidyloxymethyl)propane-1,3-diol);bis(4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methanidyloxybutan-2-ol);hexakis(rutherfordium)?
The InChIKey is OHRTVFRRSUCGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H23O5.2C7H14O4.6Rf/c2*1-3-4-6-16-9-12(14)10-17-7-5-11(13)8-15-2;2*1-10-5-7(3-8,4-9)6-11-2;;;;;;/h2*3,11-14H,1-2,4-10H2;2*8-9H,1-6H2;;;;;;/q2*-1;2*-2;;;;;;.
What are the key properties of bis(2,2-bis(methanidyloxymethyl)propane-1,3-diol);bis(4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methanidyloxybutan-2-ol);hexakis(rutherfordium)?
bis(2,2-bis(methanidyloxymethyl)propane-1,3-diol);bis(4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methanidyloxybutan-2-ol);hexakis(rutherfordium) has a molecular weight of 2420.99 g/mol, XLogP of 0.18, 36 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-bis(methanidyloxymethyl)propane-1,3-diol);bis(4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methanidyloxybutan-2-ol);hexakis(rutherfordium) is sourced from PubChem (CID 177274023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).