6-[2-[2-(4-tert-butylphenyl)ethenyl]-7-(3,3-dimethylbut-1-enyl)-9-[6-[di(propan-2-yl)amino]hexyl]fluoren-9-yl]hexyl-trimethylazanium

C52H79N2+ — CID 90928757

IUPAC6-[2-[2-(4-tert-butylphenyl)ethenyl]-7-(3,3-dimethylbut-1-enyl)-9-[6-[di(propan-2-yl)amino]hexyl]fluoren-9-yl]hexyl-trimethylazanium
SMILESCC(C)N(CCCCCCC1(CCCCCC[N+](C)(C)C)c2cc(C=Cc3ccc(C(C)(C)C)cc3)ccc2-c2ccc(C=CC(C)(C)C)cc21)C(C)C
InChIInChI=1S/C52H79N2/c1-40(2)53(41(3)4)36-20-16-14-18-33-52(34-19-15-17-21-37-54(11,12)13)48-38-43(23-22-42-24-28-45(29-25-42)51(8,9)10)26-30-46(48)47-31-27-44(39-49(47)52)32-35-50(5,6)7/h22-32,35,38-41H,14-21,33-34,36-37H2,1-13H3/q+1
InChIKeyVTPDIRZZMMGYRF-UHFFFAOYSA-N
MW732.22 g/mol
LogP14.21
Rot. Bonds19

About 6-[2-[2-(4-tert-butylphenyl)ethenyl]-7-(3,3-dimethylbut-1-enyl)-9-[6-[di(propan-2-yl)amino]hexyl]fluoren-9-yl]hexyl-trimethylazanium

6-[2-[2-(4-tert-butylphenyl)ethenyl]-7-(3,3-dimethylbut-1-enyl)-9-[6-[di(propan-2-yl)amino]hexyl]fluoren-9-yl]hexyl-trimethylazanium (PubChem CID 90928757) has the molecular formula C52H79N2+ and a molecular weight of 732.22 g/mol. Its IUPAC name is 6-[2-[2-(4-tert-butylphenyl)ethenyl]-7-(3,3-dimethylbut-1-enyl)-9-[6-[di(propan-2-yl)amino]hexyl]fluoren-9-yl]hexyl-trimethylazanium.

Molecular Properties

Compound Name6-[2-[2-(4-tert-butylphenyl)ethenyl]-7-(3,3-dimethylbut-1-enyl)-9-[6-[di(propan-2-yl)amino]hexyl]fluoren-9-yl]hexyl-trimethylazanium
PubChem CID90928757
Molecular FormulaC52H79N2+
Molecular Weight732.22 g/mol
Exact Mass731.62
IUPAC Name6-[2-[2-(4-tert-butylphenyl)ethenyl]-7-(3,3-dimethylbut-1-enyl)-9-[6-[di(propan-2-yl)amino]hexyl]fluoren-9-yl]hexyl-trimethylazanium
SMILESCC(C)N(CCCCCCC1(CCCCCC[N+](C)(C)C)c2cc(C=Cc3ccc(C(C)(C)C)cc3)ccc2-c2ccc(C=CC(C)(C)C)cc21)C(C)C
InChIInChI=1S/C52H79N2/c1-40(2)53(41(3)4)36-20-16-14-18-33-52(34-19-15-17-21-37-54(11,12)13)48-38-43(23-22-42-24-28-45(29-25-42)51(8,9)10)26-30-46(48)47-31-27-44(39-49(47)52)32-35-50(5,6)7/h22-32,35,38-41H,14-21,33-34,36-37H2,1-13H3/q+1
InChIKeyVTPDIRZZMMGYRF-UHFFFAOYSA-N
XLogP14.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.22
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

n,n-Dimethyl-1-(1-(naphthalen-2-yl)cyclohexyl)ethanamine
CID 20111627
10-(2-N,N-dimethylaminoethyl)benzo[d]isoindolo[2,1-a]indole (28)
CID 129012328
3-(9H-fluoren-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene
CID 11644931
1'-(1,2,3,4-Tetrahydronaphthalen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]
CID 127034023
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-N-(3-phenylpropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 10457807
N,N-dimethyl-1-(1-naphthalen-2-ylcyclohexyl)ethanamine;hydrochloride
CID 53318503
(4aS,5R,9bS)-7-methyl-5-(4-methylphenyl)-2-propan-2-yl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine;hydrochloride
CID 10247654
3-(3,3-Dimethyl-1-phenyl-2,3-dihydro-1H-inden-1-yl)-N,N-dimethylpropan-1-amine--hydrogen chloride (1/1)
CID 114405
(4aR,9R,9aS)-7-ethyl-9-(4-ethylphenyl)-2-methyl-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine
CID 44458855
(4aS,9R,9aR)-2-ethyl-7-methyl-9-(4-methylphenyl)-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine;hydrochloride
CID 45262906
Indenopyridine
CID 10086446
1-Methyl-4-[[2-methyl-9-[(1-methyl-4-piperidyl)methyl]fluoren-9-yl]methyl]piperidine
CID 454659

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(4-tert-butylphenyl)ethenyl]-7-(3,3-dimethylbut-1-enyl)-9-[6-[di(propan-2-yl)amino]hexyl]fluoren-9-yl]hexyl-trimethylazanium?
The IUPAC name of 6-[2-[2-(4-tert-butylphenyl)ethenyl]-7-(3,3-dimethylbut-1-enyl)-9-[6-[di(propan-2-yl)amino]hexyl]fluoren-9-yl]hexyl-trimethylazanium (CID 90928757) is 6-[2-[2-(4-tert-butylphenyl)ethenyl]-7-(3,3-dimethylbut-1-enyl)-9-[6-[di(propan-2-yl)amino]hexyl]fluoren-9-yl]hexyl-trimethylazanium.
What is the SMILES notation for 6-[2-[2-(4-tert-butylphenyl)ethenyl]-7-(3,3-dimethylbut-1-enyl)-9-[6-[di(propan-2-yl)amino]hexyl]fluoren-9-yl]hexyl-trimethylazanium?
The canonical SMILES for 6-[2-[2-(4-tert-butylphenyl)ethenyl]-7-(3,3-dimethylbut-1-enyl)-9-[6-[di(propan-2-yl)amino]hexyl]fluoren-9-yl]hexyl-trimethylazanium is CC(C)N(CCCCCCC1(CCCCCC[N+](C)(C)C)c2cc(C=Cc3ccc(C(C)(C)C)cc3)ccc2-c2ccc(C=CC(C)(C)C)cc21)C(C)C.
What is the InChIKey of 6-[2-[2-(4-tert-butylphenyl)ethenyl]-7-(3,3-dimethylbut-1-enyl)-9-[6-[di(propan-2-yl)amino]hexyl]fluoren-9-yl]hexyl-trimethylazanium?
The InChIKey is VTPDIRZZMMGYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H79N2/c1-40(2)53(41(3)4)36-20-16-14-18-33-52(34-19-15-17-21-37-54(11,12)13)48-38-43(23-22-42-24-28-45(29-25-42)51(8,9)10)26-30-46(48)47-31-27-44(39-49(47)52)32-35-50(5,6)7/h22-32,35,38-41H,14-21,33-34,36-37H2,1-13H3/q+1.
What are the key properties of 6-[2-[2-(4-tert-butylphenyl)ethenyl]-7-(3,3-dimethylbut-1-enyl)-9-[6-[di(propan-2-yl)amino]hexyl]fluoren-9-yl]hexyl-trimethylazanium?
6-[2-[2-(4-tert-butylphenyl)ethenyl]-7-(3,3-dimethylbut-1-enyl)-9-[6-[di(propan-2-yl)amino]hexyl]fluoren-9-yl]hexyl-trimethylazanium has a molecular weight of 732.22 g/mol, XLogP of 14.21, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(4-tert-butylphenyl)ethenyl]-7-(3,3-dimethylbut-1-enyl)-9-[6-[di(propan-2-yl)amino]hexyl]fluoren-9-yl]hexyl-trimethylazanium is sourced from PubChem (CID 90928757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).