3-butyl-3-phenylheptanoic acid;(3-butyl-3-phenylheptyl)-dimethylazanium

C36H60NO2+ — CID 161475841

IUPAC3-butyl-3-phenylheptanoic acid;(3-butyl-3-phenylheptyl)-dimethylazanium
SMILESCCCCC(CCCC)(CC(=O)O)c1ccccc1.CCCCC(CCCC)(CC[NH+](C)C)c1ccccc1
InChIInChI=1S/C19H33N.C17H26O2/c1-5-7-14-19(15-8-6-2,16-17-20(3)4)18-12-10-9-11-13-18;1-3-5-12-17(13-6-4-2,14-16(18)19)15-10-8-7-9-11-15/h9-13H,5-8,14-17H2,1-4H3;7-11H,3-6,12-14H2,1-2H3,(H,18,19)/p+1
InChIKeyAYWOKEQNMNSSOE-UHFFFAOYSA-O
MW538.88 g/mol
LogP8.62
Rot. Bonds19

About 3-butyl-3-phenylheptanoic acid;(3-butyl-3-phenylheptyl)-dimethylazanium

3-butyl-3-phenylheptanoic acid;(3-butyl-3-phenylheptyl)-dimethylazanium (PubChem CID 161475841) has the molecular formula C36H60NO2+ and a molecular weight of 538.88 g/mol. Its IUPAC name is 3-butyl-3-phenylheptanoic acid;(3-butyl-3-phenylheptyl)-dimethylazanium.

Molecular Properties

Compound Name3-butyl-3-phenylheptanoic acid;(3-butyl-3-phenylheptyl)-dimethylazanium
PubChem CID161475841
Molecular FormulaC36H60NO2+
Molecular Weight538.88 g/mol
Exact Mass538.46
IUPAC Name3-butyl-3-phenylheptanoic acid;(3-butyl-3-phenylheptyl)-dimethylazanium
SMILESCCCCC(CCCC)(CC(=O)O)c1ccccc1.CCCCC(CCCC)(CC[NH+](C)C)c1ccccc1
InChIInChI=1S/C19H33N.C17H26O2/c1-5-7-14-19(15-8-6-2,16-17-20(3)4)18-12-10-9-11-13-18;1-3-5-12-17(13-6-4-2,14-16(18)19)15-10-8-7-9-11-15/h9-13H,5-8,14-17H2,1-4H3;7-11H,3-6,12-14H2,1-2H3,(H,18,19)/p+1
InChIKeyAYWOKEQNMNSSOE-UHFFFAOYSA-O
XLogP8.62
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.88
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 3-butyl-3-phenylheptanoic acid;(3-butyl-3-phenylheptyl)-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-butylhexadecan-5-ylbenzene
CID 173084700
2-butyl-2-phenylpropane-1,3-diol
CID 79449681
3-butyl-3-(2-butylphenyl)heptanoic acid
CID 156769670
2-butyl-2-phenylpentanedioic acid
CID 67892428
3-butyl-3-phenylheptan-2-one
CID 11776692
3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid
CID 143079797
1,1-diphenylpentan-1-amine
CID 10263654
3-hydroxy-3-phenylheptanamide
CID 11253019
(2-ethyl-2-phenylhexyl) 2-phenylprop-2-enoate
CID 66935916
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
dilithium;2-butyl-2-phenylpropanedioate
CID 139411834
2-ethyl-2-phenyldecan-1-ol
CID 66058928

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-phenylheptanoic acid;(3-butyl-3-phenylheptyl)-dimethylazanium?
The IUPAC name of 3-butyl-3-phenylheptanoic acid;(3-butyl-3-phenylheptyl)-dimethylazanium (CID 161475841) is 3-butyl-3-phenylheptanoic acid;(3-butyl-3-phenylheptyl)-dimethylazanium.
What is the SMILES notation for 3-butyl-3-phenylheptanoic acid;(3-butyl-3-phenylheptyl)-dimethylazanium?
The canonical SMILES for 3-butyl-3-phenylheptanoic acid;(3-butyl-3-phenylheptyl)-dimethylazanium is CCCCC(CCCC)(CC(=O)O)c1ccccc1.CCCCC(CCCC)(CC[NH+](C)C)c1ccccc1.
What is the InChIKey of 3-butyl-3-phenylheptanoic acid;(3-butyl-3-phenylheptyl)-dimethylazanium?
The InChIKey is AYWOKEQNMNSSOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H33N.C17H26O2/c1-5-7-14-19(15-8-6-2,16-17-20(3)4)18-12-10-9-11-13-18;1-3-5-12-17(13-6-4-2,14-16(18)19)15-10-8-7-9-11-15/h9-13H,5-8,14-17H2,1-4H3;7-11H,3-6,12-14H2,1-2H3,(H,18,19)/p+1.
What are the key properties of 3-butyl-3-phenylheptanoic acid;(3-butyl-3-phenylheptyl)-dimethylazanium?
3-butyl-3-phenylheptanoic acid;(3-butyl-3-phenylheptyl)-dimethylazanium has a molecular weight of 538.88 g/mol, XLogP of 8.62, 19 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-phenylheptanoic acid;(3-butyl-3-phenylheptyl)-dimethylazanium is sourced from PubChem (CID 161475841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).