1,1-diphenylbutylbenzene;tetrabutylazanium

C38H58N+ — CID 173340312

IUPAC1,1-diphenylbutylbenzene;tetrabutylazanium
SMILESCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C22H22.C16H36N/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h3-17H,2,18H2,1H3;5-16H2,1-4H3/q;+1
InChIKeyPTNBWHPBCRVZRF-UHFFFAOYSA-N
MW528.89 g/mol
LogP10.82
Rot. Bonds17

About 1,1-diphenylbutylbenzene;tetrabutylazanium

1,1-diphenylbutylbenzene;tetrabutylazanium (PubChem CID 173340312) has the molecular formula C38H58N+ and a molecular weight of 528.89 g/mol. Its IUPAC name is 1,1-diphenylbutylbenzene;tetrabutylazanium.

Molecular Properties

Compound Name1,1-diphenylbutylbenzene;tetrabutylazanium
PubChem CID173340312
Molecular FormulaC38H58N+
Molecular Weight528.89 g/mol
Exact Mass528.46
IUPAC Name1,1-diphenylbutylbenzene;tetrabutylazanium
SMILESCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C22H22.C16H36N/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h3-17H,2,18H2,1H3;5-16H2,1-4H3/q;+1
InChIKeyPTNBWHPBCRVZRF-UHFFFAOYSA-N
XLogP10.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.89
LogP ≤ 510.82
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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Related Compounds

tributyl(4,4,4-triphenylbutyl)azanium
CID 118467118
benzenethiolate;tetrabutylazanium
CID 11772529
tetrabutylazanium;1,2-xylene
CID 69453766
tert-butylbenzene;hexane
CID 175254424
N-(3,3,3-triphenylpropyl)hexan-1-amine
CID 69396005
heptadecyl(3,3,3-triphenylpropyl)phosphane
CID 69389149
15-phenylnonacosan-15-ylbenzene
CID 141310981
1,1-diphenylhexan-1-amine
CID 20568221
4-[1-phenyl-1-(4-sulfanylphenyl)pentyl]benzenethiol
CID 156622039
benzyl-butyl-didodecylazanium
CID 156729719
1-chloro-4-[1-(4-chlorophenyl)-1-phenylpentyl]benzene
CID 57254584
1,1-diphenyldodecan-1-amine
CID 19925745

Frequently Asked Questions

What is the IUPAC name of 1,1-diphenylbutylbenzene;tetrabutylazanium?
The IUPAC name of 1,1-diphenylbutylbenzene;tetrabutylazanium (CID 173340312) is 1,1-diphenylbutylbenzene;tetrabutylazanium.
What is the SMILES notation for 1,1-diphenylbutylbenzene;tetrabutylazanium?
The canonical SMILES for 1,1-diphenylbutylbenzene;tetrabutylazanium is CCCC(c1ccccc1)(c1ccccc1)c1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 1,1-diphenylbutylbenzene;tetrabutylazanium?
The InChIKey is PTNBWHPBCRVZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22.C16H36N/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h3-17H,2,18H2,1H3;5-16H2,1-4H3/q;+1.
What are the key properties of 1,1-diphenylbutylbenzene;tetrabutylazanium?
1,1-diphenylbutylbenzene;tetrabutylazanium has a molecular weight of 528.89 g/mol, XLogP of 10.82, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenylbutylbenzene;tetrabutylazanium is sourced from PubChem (CID 173340312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).