azanium 3-butyl-3-(2-butylphenyl)heptanoate

C21H37NO2 — CID 156769669

IUPACazanium 3-butyl-3-(2-butylphenyl)heptanoate
SMILESCCCCc1ccccc1C(CCCC)(CCCC)CC(=O)[O-].[NH4+]
InChIInChI=1S/C21H34O2.H3N/c1-4-7-12-18-13-10-11-14-19(18)21(15-8-5-2,16-9-6-3)17-20(22)23;/h10-11,13-14H,4-9,12,15-17H2,1-3H3,(H,22,23);1H3
InChIKeyVCGNKHYKKMCIGE-UHFFFAOYSA-N
MW335.53 g/mol
LogP5.16
Rot. Bonds12

About azanium 3-butyl-3-(2-butylphenyl)heptanoate

azanium 3-butyl-3-(2-butylphenyl)heptanoate (PubChem CID 156769669) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is azanium 3-butyl-3-(2-butylphenyl)heptanoate.

Molecular Properties

Compound Nameazanium 3-butyl-3-(2-butylphenyl)heptanoate
PubChem CID156769669
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Nameazanium 3-butyl-3-(2-butylphenyl)heptanoate
SMILESCCCCc1ccccc1C(CCCC)(CCCC)CC(=O)[O-].[NH4+]
InChIInChI=1S/C21H34O2.H3N/c1-4-7-12-18-13-10-11-14-19(18)21(15-8-5-2,16-9-6-3)17-20(22)23;/h10-11,13-14H,4-9,12,15-17H2,1-3H3,(H,22,23);1H3
InChIKeyVCGNKHYKKMCIGE-UHFFFAOYSA-N
XLogP5.16
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butyl-3-(2-butylphenyl)heptanoic acid
CID 156769670
CID 173038045
CID 173038045
CID 18982445
CID 18982445
2-(2-butylphenyl)hexane-1,2-diol
CID 162716167
5-(2-butylphenyl)nonan-5-amine;hydrate
CID 173000682
1-(2-bromopropan-2-yl)-2-undecylbenzene
CID 166519006
1-(2-bromopropan-2-yl)-2-tetradecylbenzene
CID 141042240
tetrakis(9-(2-octylphenyl)heptadecan-9-yl carbonate);tin(4+)
CID 161311688
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
1-(5-butyldecan-5-yl)-2-methylbenzene
CID 173021095
acetic acid;2-(2-octylphenyl)propan-2-amine
CID 173456397
CID 159940559
CID 159940559

Frequently Asked Questions

What is the IUPAC name of azanium 3-butyl-3-(2-butylphenyl)heptanoate?
The IUPAC name of azanium 3-butyl-3-(2-butylphenyl)heptanoate (CID 156769669) is azanium 3-butyl-3-(2-butylphenyl)heptanoate.
What is the SMILES notation for azanium 3-butyl-3-(2-butylphenyl)heptanoate?
The canonical SMILES for azanium 3-butyl-3-(2-butylphenyl)heptanoate is CCCCc1ccccc1C(CCCC)(CCCC)CC(=O)[O-].[NH4+].
What is the InChIKey of azanium 3-butyl-3-(2-butylphenyl)heptanoate?
The InChIKey is VCGNKHYKKMCIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2.H3N/c1-4-7-12-18-13-10-11-14-19(18)21(15-8-5-2,16-9-6-3)17-20(22)23;/h10-11,13-14H,4-9,12,15-17H2,1-3H3,(H,22,23);1H3.
What are the key properties of azanium 3-butyl-3-(2-butylphenyl)heptanoate?
azanium 3-butyl-3-(2-butylphenyl)heptanoate has a molecular weight of 335.53 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-butyl-3-(2-butylphenyl)heptanoate is sourced from PubChem (CID 156769669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).