ethane;trimethyl-[6-[4-[2-phenyl-3-[4-[2-phenyl-3,6-bis[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]-4-[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]hexyl]azanium;1,4-xylene

C100H134N4+4 — CID 158199847

IUPACethane;trimethyl-[6-[4-[2-phenyl-3-[4-[2-phenyl-3,6-bis[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]-4-[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]hexyl]azanium;1,4-xylene
SMILESCC.C[N+](C)(C)CCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCC[N+](C)(C)C)cc3)c(-c3ccc(-c4c(-c5ccc(CCCCCC[N+](C)(C)C)cc5)ccc(-c5ccc(CCCCCC[N+](C)(C)C)cc5)c4-c4ccccc4)cc3)c2-c2ccccc2)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C90H118N4.C8H10.C2H6/c1-91(2,3)67-31-17-13-23-35-71-43-51-75(52-44-71)83-63-65-85(77-55-47-73(48-56-77)37-25-15-19-33-69-93(7,8)9)89(87(83)79-39-27-21-28-40-79)81-59-61-82(62-60-81)90-86(78-57-49-74(50-58-78)38-26-16-20-34-70-94(10,11)12)66-64-84(88(90)80-41-29-22-30-42-80)76-53-45-72(46-54-76)36-24-14-18-32-68-92(4,5)6;1-7-3-5-8(2)6-4-7;1-2/h21-22,27-30,39-66H,13-20,23-26,31-38,67-70H2,1-12H3;3-6H,1-2H3;1-2H3/q+4;;
InChIKeyGAUHUIAMOMIIBO-UHFFFAOYSA-N
MW1392.20 g/mol
LogP25.59
Rot. Bonds36

About ethane;trimethyl-[6-[4-[2-phenyl-3-[4-[2-phenyl-3,6-bis[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]-4-[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]hexyl]azanium;1,4-xylene

ethane;trimethyl-[6-[4-[2-phenyl-3-[4-[2-phenyl-3,6-bis[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]-4-[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]hexyl]azanium;1,4-xylene (PubChem CID 158199847) has the molecular formula C100H134N4+4 and a molecular weight of 1392.20 g/mol. Its IUPAC name is ethane;trimethyl-[6-[4-[2-phenyl-3-[4-[2-phenyl-3,6-bis[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]-4-[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]hexyl]azanium;1,4-xylene.

Molecular Properties

Compound Nameethane;trimethyl-[6-[4-[2-phenyl-3-[4-[2-phenyl-3,6-bis[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]-4-[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]hexyl]azanium;1,4-xylene
PubChem CID158199847
Molecular FormulaC100H134N4+4
Molecular Weight1392.20 g/mol
Exact Mass1391.06
IUPAC Nameethane;trimethyl-[6-[4-[2-phenyl-3-[4-[2-phenyl-3,6-bis[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]-4-[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]hexyl]azanium;1,4-xylene
SMILESCC.C[N+](C)(C)CCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCC[N+](C)(C)C)cc3)c(-c3ccc(-c4c(-c5ccc(CCCCCC[N+](C)(C)C)cc5)ccc(-c5ccc(CCCCCC[N+](C)(C)C)cc5)c4-c4ccccc4)cc3)c2-c2ccccc2)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C90H118N4.C8H10.C2H6/c1-91(2,3)67-31-17-13-23-35-71-43-51-75(52-44-71)83-63-65-85(77-55-47-73(48-56-77)37-25-15-19-33-69-93(7,8)9)89(87(83)79-39-27-21-28-40-79)81-59-61-82(62-60-81)90-86(78-57-49-74(50-58-78)38-26-16-20-34-70-94(10,11)12)66-64-84(88(90)80-41-29-22-30-42-80)76-53-45-72(46-54-76)36-24-14-18-32-68-92(4,5)6;1-7-3-5-8(2)6-4-7;1-2/h21-22,27-30,39-66H,13-20,23-26,31-38,67-70H2,1-12H3;3-6H,1-2H3;1-2H3/q+4;;
InChIKeyGAUHUIAMOMIIBO-UHFFFAOYSA-N
XLogP25.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001392.20
LogP ≤ 525.59
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 ethane;trimethyl-[6-[4-[2-phenyl-3-[4-[2-phenyl-3,6-bis[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]-4-[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]hexyl]azanium;1,4-xylene with MolForge

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Related Compounds

6-[3-[2,4-diphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]phenyl]hexyl-trimethylazanium
CID 169054236
1,4-bis(4-methylphenyl)-2,3-diphenylbenzene
CID 123305097
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene
CID 19007996
4-(4-methylphenyl)butan-1-ol;toluene
CID 70134596
1-hexyl-4-methylbenzene;toluene
CID 173071388
2,4-diphenyl-3-(9-phenylnonyl)phenol
CID 175082705
[10,13-dimethyl-15-(4-methylphenyl)pentadecyl]-trimethylazanium
CID 155788524
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
1-pentadecyl-4-phenylbenzene
CID 57166115
ethyl-dimethyl-(4-phenylbutyl)azanium
CID 12951677

Frequently Asked Questions

What is the IUPAC name of ethane;trimethyl-[6-[4-[2-phenyl-3-[4-[2-phenyl-3,6-bis[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]-4-[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]hexyl]azanium;1,4-xylene?
The IUPAC name of ethane;trimethyl-[6-[4-[2-phenyl-3-[4-[2-phenyl-3,6-bis[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]-4-[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]hexyl]azanium;1,4-xylene (CID 158199847) is ethane;trimethyl-[6-[4-[2-phenyl-3-[4-[2-phenyl-3,6-bis[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]-4-[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]hexyl]azanium;1,4-xylene.
What is the SMILES notation for ethane;trimethyl-[6-[4-[2-phenyl-3-[4-[2-phenyl-3,6-bis[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]-4-[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]hexyl]azanium;1,4-xylene?
The canonical SMILES for ethane;trimethyl-[6-[4-[2-phenyl-3-[4-[2-phenyl-3,6-bis[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]-4-[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]hexyl]azanium;1,4-xylene is CC.C[N+](C)(C)CCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCC[N+](C)(C)C)cc3)c(-c3ccc(-c4c(-c5ccc(CCCCCC[N+](C)(C)C)cc5)ccc(-c5ccc(CCCCCC[N+](C)(C)C)cc5)c4-c4ccccc4)cc3)c2-c2ccccc2)cc1.Cc1ccc(C)cc1.
What is the InChIKey of ethane;trimethyl-[6-[4-[2-phenyl-3-[4-[2-phenyl-3,6-bis[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]-4-[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]hexyl]azanium;1,4-xylene?
The InChIKey is GAUHUIAMOMIIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H118N4.C8H10.C2H6/c1-91(2,3)67-31-17-13-23-35-71-43-51-75(52-44-71)83-63-65-85(77-55-47-73(48-56-77)37-25-15-19-33-69-93(7,8)9)89(87(83)79-39-27-21-28-40-79)81-59-61-82(62-60-81)90-86(78-57-49-74(50-58-78)38-26-16-20-34-70-94(10,11)12)66-64-84(88(90)80-41-29-22-30-42-80)76-53-45-72(46-54-76)36-24-14-18-32-68-92(4,5)6;1-7-3-5-8(2)6-4-7;1-2/h21-22,27-30,39-66H,13-20,23-26,31-38,67-70H2,1-12H3;3-6H,1-2H3;1-2H3/q+4;;.
What are the key properties of ethane;trimethyl-[6-[4-[2-phenyl-3-[4-[2-phenyl-3,6-bis[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]-4-[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]hexyl]azanium;1,4-xylene?
ethane;trimethyl-[6-[4-[2-phenyl-3-[4-[2-phenyl-3,6-bis[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]-4-[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]hexyl]azanium;1,4-xylene has a molecular weight of 1392.20 g/mol, XLogP of 25.59, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;trimethyl-[6-[4-[2-phenyl-3-[4-[2-phenyl-3,6-bis[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]-4-[4-[6-(trimethylazaniumyl)hexyl]phenyl]phenyl]phenyl]hexyl]azanium;1,4-xylene is sourced from PubChem (CID 158199847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).