tributyl(5,8,8,8-tetranaphthalen-1-yloctan-4-yl)azanium

C60H68N+ — CID 175435786

IUPACtributyl(5,8,8,8-tetranaphthalen-1-yloctan-4-yl)azanium
SMILESCCCC[N+](CCCC)(CCCC)C(CCC)C(CCC(c1cccc2ccccc12)(c1cccc2ccccc12)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C60H68N/c1-5-9-43-61(44-10-6-2,45-11-7-3)59(24-8-4)55(54-37-20-29-46-25-12-16-33-50(46)54)41-42-60(56-38-21-30-47-26-13-17-34-51(47)56,57-39-22-31-48-27-14-18-35-52(48)57)58-40-23-32-49-28-15-19-36-53(49)58/h12-23,25-40,55,59H,5-11,24,41-45H2,1-4H3/q+1
InChIKeyVWZZSHBUDUDMAM-UHFFFAOYSA-N
MW803.21 g/mol
LogP16.58
Rot. Bonds20

About tributyl(5,8,8,8-tetranaphthalen-1-yloctan-4-yl)azanium

tributyl(5,8,8,8-tetranaphthalen-1-yloctan-4-yl)azanium (PubChem CID 175435786) has the molecular formula C60H68N+ and a molecular weight of 803.21 g/mol. Its IUPAC name is tributyl(5,8,8,8-tetranaphthalen-1-yloctan-4-yl)azanium.

Molecular Properties

Compound Nametributyl(5,8,8,8-tetranaphthalen-1-yloctan-4-yl)azanium
PubChem CID175435786
Molecular FormulaC60H68N+
Molecular Weight803.21 g/mol
Exact Mass802.53
IUPAC Nametributyl(5,8,8,8-tetranaphthalen-1-yloctan-4-yl)azanium
SMILESCCCC[N+](CCCC)(CCCC)C(CCC)C(CCC(c1cccc2ccccc12)(c1cccc2ccccc12)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C60H68N/c1-5-9-43-61(44-10-6-2,45-11-7-3)59(24-8-4)55(54-37-20-29-46-25-12-16-33-50(46)54)41-42-60(56-38-21-30-47-26-13-17-34-51(47)56,57-39-22-31-48-27-14-18-35-52(48)57)58-40-23-32-49-28-15-19-36-53(49)58/h12-23,25-40,55,59H,5-11,24,41-45H2,1-4H3/q+1
InChIKeyVWZZSHBUDUDMAM-UHFFFAOYSA-N
XLogP16.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.21
LogP ≤ 516.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tributyl(5,8,8,8-tetranaphthalen-1-yloctan-4-yl)azanium?
The IUPAC name of tributyl(5,8,8,8-tetranaphthalen-1-yloctan-4-yl)azanium (CID 175435786) is tributyl(5,8,8,8-tetranaphthalen-1-yloctan-4-yl)azanium.
What is the SMILES notation for tributyl(5,8,8,8-tetranaphthalen-1-yloctan-4-yl)azanium?
The canonical SMILES for tributyl(5,8,8,8-tetranaphthalen-1-yloctan-4-yl)azanium is CCCC[N+](CCCC)(CCCC)C(CCC)C(CCC(c1cccc2ccccc12)(c1cccc2ccccc12)c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of tributyl(5,8,8,8-tetranaphthalen-1-yloctan-4-yl)azanium?
The InChIKey is VWZZSHBUDUDMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68N/c1-5-9-43-61(44-10-6-2,45-11-7-3)59(24-8-4)55(54-37-20-29-46-25-12-16-33-50(46)54)41-42-60(56-38-21-30-47-26-13-17-34-51(47)56,57-39-22-31-48-27-14-18-35-52(48)57)58-40-23-32-49-28-15-19-36-53(49)58/h12-23,25-40,55,59H,5-11,24,41-45H2,1-4H3/q+1.
What are the key properties of tributyl(5,8,8,8-tetranaphthalen-1-yloctan-4-yl)azanium?
tributyl(5,8,8,8-tetranaphthalen-1-yloctan-4-yl)azanium has a molecular weight of 803.21 g/mol, XLogP of 16.58, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(5,8,8,8-tetranaphthalen-1-yloctan-4-yl)azanium is sourced from PubChem (CID 175435786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).