4-bromobutyl-methyl-di(undecyl)azanium iodide

C27H57BrIN — CID 139956296

IUPAC4-bromobutyl-methyl-di(undecyl)azanium iodide
SMILESCCCCCCCCCCC[N+](C)(CCCCBr)CCCCCCCCCCC.[I-]
InChIInChI=1S/C27H57BrN.HI/c1-4-6-8-10-12-14-16-18-21-25-29(3,27-23-20-24-28)26-22-19-17-15-13-11-9-7-5-2;/h4-27H2,1-3H3;1H/q+1;/p-1
InChIKeyGDRIXVVTPMPNAV-UHFFFAOYSA-M
MW602.57 g/mol
LogP6.67
Rot. Bonds24

About 4-bromobutyl-methyl-di(undecyl)azanium iodide

4-bromobutyl-methyl-di(undecyl)azanium iodide (PubChem CID 139956296) has the molecular formula C27H57BrIN and a molecular weight of 602.57 g/mol. Its IUPAC name is 4-bromobutyl-methyl-di(undecyl)azanium iodide.

Molecular Properties

Compound Name4-bromobutyl-methyl-di(undecyl)azanium iodide
PubChem CID139956296
Molecular FormulaC27H57BrIN
Molecular Weight602.57 g/mol
Exact Mass601.27
IUPAC Name4-bromobutyl-methyl-di(undecyl)azanium iodide
SMILESCCCCCCCCCCC[N+](C)(CCCCBr)CCCCCCCCCCC.[I-]
InChIInChI=1S/C27H57BrN.HI/c1-4-6-8-10-12-14-16-18-21-25-29(3,27-23-20-24-28)26-22-19-17-15-13-11-9-7-5-2;/h4-27H2,1-3H3;1H/q+1;/p-1
InChIKeyGDRIXVVTPMPNAV-UHFFFAOYSA-M
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.57
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-bromobutyl-hexyl-methyl-pentylazanium iodide
CID 139954332
4-bromobutyl-diheptyl-methylazanium chloride
CID 139954298
3-bromopropyl-heptyl-hexyl-methylazanium iodide
CID 139955015
2-bromoethyl-methyl-di(undecyl)azanium iodide
CID 139956432
3-bromopropyl-hexyl-methyl-pentylazanium chloride
CID 139954068
2-bromoethyl-didecyl-methylazanium iodide
CID 139956664
bis(2-bromoethyl)-methyl-tridecylazanium
CID 19826508
2-bromoethyl-methyl-di(tetradecyl)azanium
CID 19839235
2-bromoethyl-methyl-di(nonyl)azanium
CID 139956263
4-bromobutyl-dibutyl-methylazanium chloride
CID 139956491
2-bromoethyl-methyl-di(undecyl)azanium
CID 139956248
trihexyl(methyl)azanium iodide
CID 87252050

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl-methyl-di(undecyl)azanium iodide?
The IUPAC name of 4-bromobutyl-methyl-di(undecyl)azanium iodide (CID 139956296) is 4-bromobutyl-methyl-di(undecyl)azanium iodide.
What is the SMILES notation for 4-bromobutyl-methyl-di(undecyl)azanium iodide?
The canonical SMILES for 4-bromobutyl-methyl-di(undecyl)azanium iodide is CCCCCCCCCCC[N+](C)(CCCCBr)CCCCCCCCCCC.[I-].
What is the InChIKey of 4-bromobutyl-methyl-di(undecyl)azanium iodide?
The InChIKey is GDRIXVVTPMPNAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H57BrN.HI/c1-4-6-8-10-12-14-16-18-21-25-29(3,27-23-20-24-28)26-22-19-17-15-13-11-9-7-5-2;/h4-27H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-bromobutyl-methyl-di(undecyl)azanium iodide?
4-bromobutyl-methyl-di(undecyl)azanium iodide has a molecular weight of 602.57 g/mol, XLogP of 6.67, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl-methyl-di(undecyl)azanium iodide is sourced from PubChem (CID 139956296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).