(3-dodecyl-2-methylpentadecan-2-yl)azanium bromide

C28H60BrN — CID 3018030

IUPAC(3-dodecyl-2-methylpentadecan-2-yl)azanium bromide
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)C(C)(C)[NH3+].[Br-]
InChIInChI=1S/C28H59N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27(28(3,4)29)26-24-22-20-18-16-14-12-10-8-6-2;/h27H,5-26,29H2,1-4H3;1H
InChIKeyTWTOAAKBQPPALF-UHFFFAOYSA-N
MW490.70 g/mol
LogP6.25
Rot. Bonds23

About (3-dodecyl-2-methylpentadecan-2-yl)azanium bromide

(3-dodecyl-2-methylpentadecan-2-yl)azanium bromide (PubChem CID 3018030) has the molecular formula C28H60BrN and a molecular weight of 490.70 g/mol. Its IUPAC name is (3-dodecyl-2-methylpentadecan-2-yl)azanium bromide.

Molecular Properties

Compound Name(3-dodecyl-2-methylpentadecan-2-yl)azanium bromide
PubChem CID3018030
Molecular FormulaC28H60BrN
Molecular Weight490.70 g/mol
Exact Mass489.39
IUPAC Name(3-dodecyl-2-methylpentadecan-2-yl)azanium bromide
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)C(C)(C)[NH3+].[Br-]
InChIInChI=1S/C28H59N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27(28(3,4)29)26-24-22-20-18-16-14-12-10-8-6-2;/h27H,5-26,29H2,1-4H3;1H
InChIKeyTWTOAAKBQPPALF-UHFFFAOYSA-N
XLogP6.25
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.70
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-dodecyl-2-methylpentadecan-2-yl)azanium bromide?
The IUPAC name of (3-dodecyl-2-methylpentadecan-2-yl)azanium bromide (CID 3018030) is (3-dodecyl-2-methylpentadecan-2-yl)azanium bromide.
What is the SMILES notation for (3-dodecyl-2-methylpentadecan-2-yl)azanium bromide?
The canonical SMILES for (3-dodecyl-2-methylpentadecan-2-yl)azanium bromide is CCCCCCCCCCCCC(CCCCCCCCCCCC)C(C)(C)[NH3+].[Br-].
What is the InChIKey of (3-dodecyl-2-methylpentadecan-2-yl)azanium bromide?
The InChIKey is TWTOAAKBQPPALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27(28(3,4)29)26-24-22-20-18-16-14-12-10-8-6-2;/h27H,5-26,29H2,1-4H3;1H.
What are the key properties of (3-dodecyl-2-methylpentadecan-2-yl)azanium bromide?
(3-dodecyl-2-methylpentadecan-2-yl)azanium bromide has a molecular weight of 490.70 g/mol, XLogP of 6.25, 23 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dodecyl-2-methylpentadecan-2-yl)azanium bromide is sourced from PubChem (CID 3018030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).