(3,4-didodecoxy-2-methylbutan-2-yl)azanium bromide

C29H62BrNO2 — CID 87894287

IUPAC(3,4-didodecoxy-2-methylbutan-2-yl)azanium bromide
SMILESCCCCCCCCCCCCOCC(OCCCCCCCCCCCC)C(C)(C)[NH3+].[Br-]
InChIInChI=1S/C29H61NO2.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-31-27-28(29(3,4)30)32-26-24-22-20-18-16-14-12-10-8-6-2;/h28H,5-27,30H2,1-4H3;1H
InChIKeySWKNYOHWWJAVEB-UHFFFAOYSA-N
MW536.72 g/mol
LogP5.25
Rot. Bonds26

About (3,4-didodecoxy-2-methylbutan-2-yl)azanium bromide

(3,4-didodecoxy-2-methylbutan-2-yl)azanium bromide (PubChem CID 87894287) has the molecular formula C29H62BrNO2 and a molecular weight of 536.72 g/mol. Its IUPAC name is (3,4-didodecoxy-2-methylbutan-2-yl)azanium bromide.

Molecular Properties

Compound Name(3,4-didodecoxy-2-methylbutan-2-yl)azanium bromide
PubChem CID87894287
Molecular FormulaC29H62BrNO2
Molecular Weight536.72 g/mol
Exact Mass535.40
IUPAC Name(3,4-didodecoxy-2-methylbutan-2-yl)azanium bromide
SMILESCCCCCCCCCCCCOCC(OCCCCCCCCCCCC)C(C)(C)[NH3+].[Br-]
InChIInChI=1S/C29H61NO2.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-31-27-28(29(3,4)30)32-26-24-22-20-18-16-14-12-10-8-6-2;/h28H,5-27,30H2,1-4H3;1H
InChIKeySWKNYOHWWJAVEB-UHFFFAOYSA-N
XLogP5.25
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3,4-didodecoxy-2-methylbutan-2-yl)azanium bromide?
The IUPAC name of (3,4-didodecoxy-2-methylbutan-2-yl)azanium bromide (CID 87894287) is (3,4-didodecoxy-2-methylbutan-2-yl)azanium bromide.
What is the SMILES notation for (3,4-didodecoxy-2-methylbutan-2-yl)azanium bromide?
The canonical SMILES for (3,4-didodecoxy-2-methylbutan-2-yl)azanium bromide is CCCCCCCCCCCCOCC(OCCCCCCCCCCCC)C(C)(C)[NH3+].[Br-].
What is the InChIKey of (3,4-didodecoxy-2-methylbutan-2-yl)azanium bromide?
The InChIKey is SWKNYOHWWJAVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H61NO2.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-31-27-28(29(3,4)30)32-26-24-22-20-18-16-14-12-10-8-6-2;/h28H,5-27,30H2,1-4H3;1H.
What are the key properties of (3,4-didodecoxy-2-methylbutan-2-yl)azanium bromide?
(3,4-didodecoxy-2-methylbutan-2-yl)azanium bromide has a molecular weight of 536.72 g/mol, XLogP of 5.25, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-didodecoxy-2-methylbutan-2-yl)azanium bromide is sourced from PubChem (CID 87894287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).