(4-butylphenyl)-dioxidoborane;dodecylazanium

C34H69BN2O2 — CID 141323714

IUPAC(4-butylphenyl)-dioxidoborane;dodecylazanium
SMILESCCCCCCCCCCCC[NH3+].CCCCCCCCCCCC[NH3+].CCCCc1ccc(B([O-])[O-])cc1
InChIInChI=1S/2C12H27N.C10H13BO2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-4-9-5-7-10(8-6-9)11(12)13/h2*2-13H2,1H3;5-8H,2-4H2,1H3/q;;-2/p+2
InChIKeyCLDZCDZUDRZXSC-UHFFFAOYSA-P
MW548.75 g/mol
LogP5.74
Rot. Bonds24

About (4-butylphenyl)-dioxidoborane;dodecylazanium

(4-butylphenyl)-dioxidoborane;dodecylazanium (PubChem CID 141323714) has the molecular formula C34H69BN2O2 and a molecular weight of 548.75 g/mol. Its IUPAC name is (4-butylphenyl)-dioxidoborane;dodecylazanium.

Molecular Properties

Compound Name(4-butylphenyl)-dioxidoborane;dodecylazanium
PubChem CID141323714
Molecular FormulaC34H69BN2O2
Molecular Weight548.75 g/mol
Exact Mass548.55
IUPAC Name(4-butylphenyl)-dioxidoborane;dodecylazanium
SMILESCCCCCCCCCCCC[NH3+].CCCCCCCCCCCC[NH3+].CCCCc1ccc(B([O-])[O-])cc1
InChIInChI=1S/2C12H27N.C10H13BO2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-4-9-5-7-10(8-6-9)11(12)13/h2*2-13H2,1H3;5-8H,2-4H2,1H3/q;;-2/p+2
InChIKeyCLDZCDZUDRZXSC-UHFFFAOYSA-P
XLogP5.74
TPSA101.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-dodecylphenyl)-dioxidoborane;ethylazanium
CID 141323740
1-butyl-4-nonylbenzene
CID 59545302
(4-butylphenyl)-hydroxyborinate
CID 163699076
potassium 4-nonylphenolate
CID 23694744
barium(2+);bis(4-undecylphenolate)
CID 101292617
cadmium(2+);bis(4-decylphenolate)
CID 101292611
CID 59759292
CID 59759292
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
CID 150102508
CID 150102508
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)-dioxidoborane;dodecylazanium?
The IUPAC name of (4-butylphenyl)-dioxidoborane;dodecylazanium (CID 141323714) is (4-butylphenyl)-dioxidoborane;dodecylazanium.
What is the SMILES notation for (4-butylphenyl)-dioxidoborane;dodecylazanium?
The canonical SMILES for (4-butylphenyl)-dioxidoborane;dodecylazanium is CCCCCCCCCCCC[NH3+].CCCCCCCCCCCC[NH3+].CCCCc1ccc(B([O-])[O-])cc1.
What is the InChIKey of (4-butylphenyl)-dioxidoborane;dodecylazanium?
The InChIKey is CLDZCDZUDRZXSC-UHFFFAOYSA-P. The full InChI is InChI=1S/2C12H27N.C10H13BO2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-4-9-5-7-10(8-6-9)11(12)13/h2*2-13H2,1H3;5-8H,2-4H2,1H3/q;;-2/p+2.
What are the key properties of (4-butylphenyl)-dioxidoborane;dodecylazanium?
(4-butylphenyl)-dioxidoborane;dodecylazanium has a molecular weight of 548.75 g/mol, XLogP of 5.74, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)-dioxidoborane;dodecylazanium is sourced from PubChem (CID 141323714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).