bis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate

C60H130F36N12O14P6 — CID 139146666

IUPACbis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate
SMILESCc1c(C[N+]23CCN(CC2)CC3)c(C)c(C[N+]23CCN(CC2)CC3)c(C)c1C[N+]12CCN(CC1)CC2.Cc1c(C[N+]23CCN(CC2)CC3)c(C)c(C[N+]23CCN(CC2)CC3)c(C)c1C[N+]12CCN(CC1)CC2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/2C30H51N6.6F6P.14H2O/c2*1-25-28(22-34-13-4-31(5-14-34)6-15-34)26(2)30(24-36-19-10-33(11-20-36)12-21-36)27(3)29(25)23-35-16-7-32(8-17-35)9-18-35;6*1-7(2,3,4,5)6;;;;;;;;;;;;;;/h2*4-24H2,1-3H3;;;;;;;14*1H2/q2*+3;6*-1;;;;;;;;;;;;;;
InChIKeyHGLRMFUHSWWCRZ-UHFFFAOYSA-N
MW2113.54 g/mol
LogP11.85
Rot. Bonds12

About bis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate

bis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate (PubChem CID 139146666) has the molecular formula C60H130F36N12O14P6 and a molecular weight of 2113.54 g/mol. Its IUPAC name is bis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate.

Molecular Properties

Compound Namebis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate
PubChem CID139146666
Molecular FormulaC60H130F36N12O14P6
Molecular Weight2113.54 g/mol
Exact Mass2112.77
IUPAC Namebis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate
SMILESCc1c(C[N+]23CCN(CC2)CC3)c(C)c(C[N+]23CCN(CC2)CC3)c(C)c1C[N+]12CCN(CC1)CC2.Cc1c(C[N+]23CCN(CC2)CC3)c(C)c(C[N+]23CCN(CC2)CC3)c(C)c1C[N+]12CCN(CC1)CC2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/2C30H51N6.6F6P.14H2O/c2*1-25-28(22-34-13-4-31(5-14-34)6-15-34)26(2)30(24-36-19-10-33(11-20-36)12-21-36)27(3)29(25)23-35-16-7-32(8-17-35)9-18-35;6*1-7(2,3,4,5)6;;;;;;;;;;;;;;/h2*4-24H2,1-3H3;;;;;;;14*1H2/q2*+3;6*-1;;;;;;;;;;;;;;
InChIKeyHGLRMFUHSWWCRZ-UHFFFAOYSA-N
XLogP11.85
TPSA460.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002113.54
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate?
The IUPAC name of bis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate (CID 139146666) is bis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate.
What is the SMILES notation for bis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate?
The canonical SMILES for bis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate is Cc1c(C[N+]23CCN(CC2)CC3)c(C)c(C[N+]23CCN(CC2)CC3)c(C)c1C[N+]12CCN(CC1)CC2.Cc1c(C[N+]23CCN(CC2)CC3)c(C)c(C[N+]23CCN(CC2)CC3)c(C)c1C[N+]12CCN(CC1)CC2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
What is the InChIKey of bis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate?
The InChIKey is HGLRMFUHSWWCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H51N6.6F6P.14H2O/c2*1-25-28(22-34-13-4-31(5-14-34)6-15-34)26(2)30(24-36-19-10-33(11-20-36)12-21-36)27(3)29(25)23-35-16-7-32(8-17-35)9-18-35;6*1-7(2,3,4,5)6;;;;;;;;;;;;;;/h2*4-24H2,1-3H3;;;;;;;14*1H2/q2*+3;6*-1;;;;;;;;;;;;;;.
What are the key properties of bis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate?
bis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate has a molecular weight of 2113.54 g/mol, XLogP of 11.85, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate is sourced from PubChem (CID 139146666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).