methyl sulfate;bis(tetrabutylazanium);bis(triphenylene-2,3,6,7,10,11-hexol)

C70H102N2O20S2 — CID 139201924

IUPACmethyl sulfate;bis(tetrabutylazanium);bis(triphenylene-2,3,6,7,10,11-hexol)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.COS(=O)(=O)[O-].COS(=O)(=O)[O-].Oc1cc2c3cc(O)c(O)cc3c3cc(O)c(O)cc3c2cc1O.Oc1cc2c3cc(O)c(O)cc3c3cc(O)c(O)cc3c2cc1O
InChIInChI=1S/2C18H12O6.2C16H36N.2CH4O4S/c2*19-13-1-7-8(2-14(13)20)10-4-17(23)18(24)6-12(10)11-5-16(22)15(21)3-9(7)11;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-5-6(2,3)4/h2*1-6,19-24H;2*5-16H2,1-4H3;2*1H3,(H,2,3,4)/q;;2*+1;;/p-2
InChIKeyHLVSPFRWJVFFPS-UHFFFAOYSA-L
MW1355.71 g/mol
LogP14.95
Rot. Bonds26

About methyl sulfate;bis(tetrabutylazanium);bis(triphenylene-2,3,6,7,10,11-hexol)

methyl sulfate;bis(tetrabutylazanium);bis(triphenylene-2,3,6,7,10,11-hexol) (PubChem CID 139201924) has the molecular formula C70H102N2O20S2 and a molecular weight of 1355.71 g/mol. Its IUPAC name is methyl sulfate;bis(tetrabutylazanium);bis(triphenylene-2,3,6,7,10,11-hexol).

Molecular Properties

Compound Namemethyl sulfate;bis(tetrabutylazanium);bis(triphenylene-2,3,6,7,10,11-hexol)
PubChem CID139201924
Molecular FormulaC70H102N2O20S2
Molecular Weight1355.71 g/mol
Exact Mass1354.65
IUPAC Namemethyl sulfate;bis(tetrabutylazanium);bis(triphenylene-2,3,6,7,10,11-hexol)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.COS(=O)(=O)[O-].COS(=O)(=O)[O-].Oc1cc2c3cc(O)c(O)cc3c3cc(O)c(O)cc3c2cc1O.Oc1cc2c3cc(O)c(O)cc3c3cc(O)c(O)cc3c2cc1O
InChIInChI=1S/2C18H12O6.2C16H36N.2CH4O4S/c2*19-13-1-7-8(2-14(13)20)10-4-17(23)18(24)6-12(10)11-5-16(22)15(21)3-9(7)11;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-5-6(2,3)4/h2*1-6,19-24H;2*5-16H2,1-4H3;2*1H3,(H,2,3,4)/q;;2*+1;;/p-2
InChIKeyHLVSPFRWJVFFPS-UHFFFAOYSA-L
XLogP14.95
TPSA375.62 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001355.71
LogP ≤ 514.95
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl sulfate;bis(tetrabutylazanium);bis(triphenylene-2,3,6,7,10,11-hexol)?
The IUPAC name of methyl sulfate;bis(tetrabutylazanium);bis(triphenylene-2,3,6,7,10,11-hexol) (CID 139201924) is methyl sulfate;bis(tetrabutylazanium);bis(triphenylene-2,3,6,7,10,11-hexol).
What is the SMILES notation for methyl sulfate;bis(tetrabutylazanium);bis(triphenylene-2,3,6,7,10,11-hexol)?
The canonical SMILES for methyl sulfate;bis(tetrabutylazanium);bis(triphenylene-2,3,6,7,10,11-hexol) is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.COS(=O)(=O)[O-].COS(=O)(=O)[O-].Oc1cc2c3cc(O)c(O)cc3c3cc(O)c(O)cc3c2cc1O.Oc1cc2c3cc(O)c(O)cc3c3cc(O)c(O)cc3c2cc1O.
What is the InChIKey of methyl sulfate;bis(tetrabutylazanium);bis(triphenylene-2,3,6,7,10,11-hexol)?
The InChIKey is HLVSPFRWJVFFPS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H12O6.2C16H36N.2CH4O4S/c2*19-13-1-7-8(2-14(13)20)10-4-17(23)18(24)6-12(10)11-5-16(22)15(21)3-9(7)11;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-5-6(2,3)4/h2*1-6,19-24H;2*5-16H2,1-4H3;2*1H3,(H,2,3,4)/q;;2*+1;;/p-2.
What are the key properties of methyl sulfate;bis(tetrabutylazanium);bis(triphenylene-2,3,6,7,10,11-hexol)?
methyl sulfate;bis(tetrabutylazanium);bis(triphenylene-2,3,6,7,10,11-hexol) has a molecular weight of 1355.71 g/mol, XLogP of 14.95, 26 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;bis(tetrabutylazanium);bis(triphenylene-2,3,6,7,10,11-hexol) is sourced from PubChem (CID 139201924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).