(4-dodecylphenyl)-dioxidoborane;ethylazanium

C22H45BN2O2 — CID 141323740

IUPAC(4-dodecylphenyl)-dioxidoborane;ethylazanium
SMILESCCCCCCCCCCCCc1ccc(B([O-])[O-])cc1.CC[NH3+].CC[NH3+]
InChIInChI=1S/C18H29BO2.2C2H7N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)19(20)21;2*1-2-3/h13-16H,2-12H2,1H3;2*2-3H2,1H3/q-2;;/p+2
InChIKeyUZYDJBRAVIQHKX-UHFFFAOYSA-P
MW380.43 g/mol
LogP1.06
Rot. Bonds12

About (4-dodecylphenyl)-dioxidoborane;ethylazanium

(4-dodecylphenyl)-dioxidoborane;ethylazanium (PubChem CID 141323740) has the molecular formula C22H45BN2O2 and a molecular weight of 380.43 g/mol. Its IUPAC name is (4-dodecylphenyl)-dioxidoborane;ethylazanium.

Molecular Properties

Compound Name(4-dodecylphenyl)-dioxidoborane;ethylazanium
PubChem CID141323740
Molecular FormulaC22H45BN2O2
Molecular Weight380.43 g/mol
Exact Mass380.36
IUPAC Name(4-dodecylphenyl)-dioxidoborane;ethylazanium
SMILESCCCCCCCCCCCCc1ccc(B([O-])[O-])cc1.CC[NH3+].CC[NH3+]
InChIInChI=1S/C18H29BO2.2C2H7N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)19(20)21;2*1-2-3/h13-16H,2-12H2,1H3;2*2-3H2,1H3/q-2;;/p+2
InChIKeyUZYDJBRAVIQHKX-UHFFFAOYSA-P
XLogP1.06
TPSA101.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.06
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-butylphenyl)-dioxidoborane;dodecylazanium
CID 141323714
1-butyl-4-nonylbenzene
CID 59545302
barium(2+);bis(4-undecylphenolate)
CID 101292617
cadmium(2+);bis(4-decylphenolate)
CID 101292611
potassium 4-nonylphenolate
CID 23694744
CID 59759292
CID 59759292
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
(4-undecylphenyl) thiohypochlorite
CID 144733543
(4-dodecylphenyl) thiohypochlorite
CID 71324332
(4-butylphenyl)-hydroxyborinate
CID 163699076
CID 150102508
CID 150102508

Frequently Asked Questions

What is the IUPAC name of (4-dodecylphenyl)-dioxidoborane;ethylazanium?
The IUPAC name of (4-dodecylphenyl)-dioxidoborane;ethylazanium (CID 141323740) is (4-dodecylphenyl)-dioxidoborane;ethylazanium.
What is the SMILES notation for (4-dodecylphenyl)-dioxidoborane;ethylazanium?
The canonical SMILES for (4-dodecylphenyl)-dioxidoborane;ethylazanium is CCCCCCCCCCCCc1ccc(B([O-])[O-])cc1.CC[NH3+].CC[NH3+].
What is the InChIKey of (4-dodecylphenyl)-dioxidoborane;ethylazanium?
The InChIKey is UZYDJBRAVIQHKX-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H29BO2.2C2H7N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)19(20)21;2*1-2-3/h13-16H,2-12H2,1H3;2*2-3H2,1H3/q-2;;/p+2.
What are the key properties of (4-dodecylphenyl)-dioxidoborane;ethylazanium?
(4-dodecylphenyl)-dioxidoborane;ethylazanium has a molecular weight of 380.43 g/mol, XLogP of 1.06, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecylphenyl)-dioxidoborane;ethylazanium is sourced from PubChem (CID 141323740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).