1-hexadecyl-4-[3-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2-methylpropyl]-1,4-diazoniabicyclo[2.2.2]octane;1-hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane;1-methyl-3-propyl-1,3-diazoniabicyclo[1.1.1]pentane

C109H224N10+10 — CID 91297798

IUPAC1-hexadecyl-4-[3-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2-methylpropyl]-1,4-diazoniabicyclo[2.2.2]octane;1-hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane;1-methyl-3-propyl-1,3-diazoniabicyclo[1.1.1]pentane
SMILESCCCCCCCCCCCCCCCC[N+]12CC[N+](CC(C)C(C)C(C)C(C)C[N+]34CC[N+](CCCCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.CCCCCCCCCCCCCCCC[N+]12CC[N+](CC(C)C[N+]34CC[N+](CCCCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.CCC[N+]12C[N+](C)(C1)C2
InChIInChI=1S/C54H110N4.C48H98N4.C7H16N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-55-37-43-57(44-38-55,45-39-55)49-51(3)53(5)54(6)52(4)50-58-46-40-56(41-47-58,42-48-58)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-49-34-40-51(41-35-49,42-36-49)46-48(3)47-52-43-37-50(38-44-52,39-45-52)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-3-4-9-5-8(2,6-9)7-9/h51-54H,7-50H2,1-6H3;48H,4-47H2,1-3H3;3-7H2,1-2H3/q2*+4;+2
InChIKeyGMPTTZQSKILGMX-UHFFFAOYSA-N
MW1675.06 g/mol
LogP26.28
Rot. Bonds73

About 1-hexadecyl-4-[3-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2-methylpropyl]-1,4-diazoniabicyclo[2.2.2]octane;1-hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane;1-methyl-3-propyl-1,3-diazoniabicyclo[1.1.1]pentane

1-hexadecyl-4-[3-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2-methylpropyl]-1,4-diazoniabicyclo[2.2.2]octane;1-hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane;1-methyl-3-propyl-1,3-diazoniabicyclo[1.1.1]pentane (PubChem CID 91297798) has the molecular formula C109H224N10+10 and a molecular weight of 1675.06 g/mol. Its IUPAC name is 1-hexadecyl-4-[3-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2-methylpropyl]-1,4-diazoniabicyclo[2.2.2]octane;1-hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane;1-methyl-3-propyl-1,3-diazoniabicyclo[1.1.1]pentane.

Molecular Properties

Compound Name1-hexadecyl-4-[3-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2-methylpropyl]-1,4-diazoniabicyclo[2.2.2]octane;1-hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane;1-methyl-3-propyl-1,3-diazoniabicyclo[1.1.1]pentane
PubChem CID91297798
Molecular FormulaC109H224N10+10
Molecular Weight1675.06 g/mol
Exact Mass1673.78
IUPAC Name1-hexadecyl-4-[3-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2-methylpropyl]-1,4-diazoniabicyclo[2.2.2]octane;1-hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane;1-methyl-3-propyl-1,3-diazoniabicyclo[1.1.1]pentane
SMILESCCCCCCCCCCCCCCCC[N+]12CC[N+](CC(C)C(C)C(C)C(C)C[N+]34CC[N+](CCCCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.CCCCCCCCCCCCCCCC[N+]12CC[N+](CC(C)C[N+]34CC[N+](CCCCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.CCC[N+]12C[N+](C)(C1)C2
InChIInChI=1S/C54H110N4.C48H98N4.C7H16N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-55-37-43-57(44-38-55,45-39-55)49-51(3)53(5)54(6)52(4)50-58-46-40-56(41-47-58,42-48-58)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-49-34-40-51(41-35-49,42-36-49)46-48(3)47-52-43-37-50(38-44-52,39-45-52)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-3-4-9-5-8(2,6-9)7-9/h51-54H,7-50H2,1-6H3;48H,4-47H2,1-3H3;3-7H2,1-2H3/q2*+4;+2
InChIKeyGMPTTZQSKILGMX-UHFFFAOYSA-N
XLogP26.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds73
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001675.06
LogP ≤ 526.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-hexadecyl-4-[3-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2-methylpropyl]-1,4-diazoniabicyclo[2.2.2]octane;1-hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane;1-methyl-3-propyl-1,3-diazoniabicyclo[1.1.1]pentane with MolForge

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Related Compounds

6-[(3S)-3-[[4-(4-tert-butylpiperazin-1-yl)-1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]-1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[5-[4-[(2R)-1-(2,2-dimethylpropyl)-2-methylpiperidin-4-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]-2,6-diazaspiro[3.3]heptane
CID 134492951
1-Butyl-3-hexadecyl-1,3-diazoniabicyclo[1.1.1]pentane;1-ethyl-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;1-ethyl-3-methyl-1,3-diazoniabicyclo[1.1.1]pentane;1-hexadecyl-4-[3-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2-methylpropyl]-1,4-diazoniabicyclo[2.2.2]octane;1-hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane;1-methyl-3-aza-1-azoniabicyclo[1.1.1]pentane;1-methyl-3-propyl-1,3-diazoniabicyclo[1.1.1]pentane
CID 160240500
1,3-Dimethyl-1,3-diazetidine;1,3-dimethyl-1,3-diazinane;1,4-dimethylpiperazine;bis(1-methyl-4-[(1-methylpiperidin-4-yl)methyl]piperidine)
CID 160315300
1,3-Ditert-butylazetidine;2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;2,9-ditert-butyl-2,9-diazaspiro[5.5]undecane;3,9-ditert-butyl-3,9-diazaspiro[5.5]undecane;1,4-ditert-butyl-4-methylpiperidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine
CID 167540083
1-(3-Methylbutyl)-4-(2-methylpropyl)piperazine;1-(3-methylbutyl)-4-(2-methylpropyl)piperidine;4-(3-methylbutyl)-1-(2-methylpropyl)piperidine;bis(1-(2-methylpropyl)-4-[[1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine);1-(2-methylpropyl)-4-[[1-(2-methylpropyl)piperidin-4-yl]methyl]piperidine;bis(1-(2-methylpropyl)-4-[[4-(2-methylpropyl)piperidin-1-yl]methyl]piperidine);4-(2-methylpropyl)-1-[[4-(2-methylpropyl)piperidin-1-yl]methyl]piperidine
CID 167582624
1-(1-Ethylazetidin-3-yl)-4-(2-methylpropyl)piperazine;4-ethyl-1-(2-methylpropyl)piperidine;6-ethyl-2-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptane;1-(1-methylazetidin-3-yl)-4-(2-methylpropyl)piperazine;4-methyl-1-(2-methylpropyl)piperidine;6-methyl-2-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptane;1-(2-methylpropyl)-4-propylpiperidine
CID 167643646

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-4-[3-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2-methylpropyl]-1,4-diazoniabicyclo[2.2.2]octane;1-hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane;1-methyl-3-propyl-1,3-diazoniabicyclo[1.1.1]pentane?
The IUPAC name of 1-hexadecyl-4-[3-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2-methylpropyl]-1,4-diazoniabicyclo[2.2.2]octane;1-hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane;1-methyl-3-propyl-1,3-diazoniabicyclo[1.1.1]pentane (CID 91297798) is 1-hexadecyl-4-[3-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2-methylpropyl]-1,4-diazoniabicyclo[2.2.2]octane;1-hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane;1-methyl-3-propyl-1,3-diazoniabicyclo[1.1.1]pentane.
What is the SMILES notation for 1-hexadecyl-4-[3-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2-methylpropyl]-1,4-diazoniabicyclo[2.2.2]octane;1-hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane;1-methyl-3-propyl-1,3-diazoniabicyclo[1.1.1]pentane?
The canonical SMILES for 1-hexadecyl-4-[3-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2-methylpropyl]-1,4-diazoniabicyclo[2.2.2]octane;1-hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane;1-methyl-3-propyl-1,3-diazoniabicyclo[1.1.1]pentane is CCCCCCCCCCCCCCCC[N+]12CC[N+](CC(C)C(C)C(C)C(C)C[N+]34CC[N+](CCCCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.CCCCCCCCCCCCCCCC[N+]12CC[N+](CC(C)C[N+]34CC[N+](CCCCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.CCC[N+]12C[N+](C)(C1)C2.
What is the InChIKey of 1-hexadecyl-4-[3-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2-methylpropyl]-1,4-diazoniabicyclo[2.2.2]octane;1-hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane;1-methyl-3-propyl-1,3-diazoniabicyclo[1.1.1]pentane?
The InChIKey is GMPTTZQSKILGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H110N4.C48H98N4.C7H16N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-55-37-43-57(44-38-55,45-39-55)49-51(3)53(5)54(6)52(4)50-58-46-40-56(41-47-58,42-48-58)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-49-34-40-51(41-35-49,42-36-49)46-48(3)47-52-43-37-50(38-44-52,39-45-52)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-3-4-9-5-8(2,6-9)7-9/h51-54H,7-50H2,1-6H3;48H,4-47H2,1-3H3;3-7H2,1-2H3/q2*+4;+2.
What are the key properties of 1-hexadecyl-4-[3-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2-methylpropyl]-1,4-diazoniabicyclo[2.2.2]octane;1-hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane;1-methyl-3-propyl-1,3-diazoniabicyclo[1.1.1]pentane?
1-hexadecyl-4-[3-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2-methylpropyl]-1,4-diazoniabicyclo[2.2.2]octane;1-hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane;1-methyl-3-propyl-1,3-diazoniabicyclo[1.1.1]pentane has a molecular weight of 1675.06 g/mol, XLogP of 26.28, 73 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-4-[3-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2-methylpropyl]-1,4-diazoniabicyclo[2.2.2]octane;1-hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane;1-methyl-3-propyl-1,3-diazoniabicyclo[1.1.1]pentane is sourced from PubChem (CID 91297798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).