benzyl-dodecyl-methyl-(4-methyl-5-oxohept-6-en-2-yl)azanium chloride

C28H48ClNO — CID 139647794

IUPACbenzyl-dodecyl-methyl-(4-methyl-5-oxohept-6-en-2-yl)azanium chloride
SMILESC=CC(=O)C(C)CC(C)[N+](C)(CCCCCCCCCCCC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C28H48NO.ClH/c1-6-8-9-10-11-12-13-14-15-19-22-29(5,24-27-20-17-16-18-21-27)26(4)23-25(3)28(30)7-2;/h7,16-18,20-21,25-26H,2,6,8-15,19,22-24H2,1,3-5H3;1H/q+1;/p-1
InChIKeyOHNJOCRCMNBGIF-UHFFFAOYSA-M
MW450.15 g/mol
LogP4.73
Rot. Bonds18

About benzyl-dodecyl-methyl-(4-methyl-5-oxohept-6-en-2-yl)azanium chloride

benzyl-dodecyl-methyl-(4-methyl-5-oxohept-6-en-2-yl)azanium chloride (PubChem CID 139647794) has the molecular formula C28H48ClNO and a molecular weight of 450.15 g/mol. Its IUPAC name is benzyl-dodecyl-methyl-(4-methyl-5-oxohept-6-en-2-yl)azanium chloride.

Molecular Properties

Compound Namebenzyl-dodecyl-methyl-(4-methyl-5-oxohept-6-en-2-yl)azanium chloride
PubChem CID139647794
Molecular FormulaC28H48ClNO
Molecular Weight450.15 g/mol
Exact Mass449.34
IUPAC Namebenzyl-dodecyl-methyl-(4-methyl-5-oxohept-6-en-2-yl)azanium chloride
SMILESC=CC(=O)C(C)CC(C)[N+](C)(CCCCCCCCCCCC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C28H48NO.ClH/c1-6-8-9-10-11-12-13-14-15-19-22-29(5,24-27-20-17-16-18-21-27)26(4)23-25(3)28(30)7-2;/h7,16-18,20-21,25-26H,2,6,8-15,19,22-24H2,1,3-5H3;1H/q+1;/p-1
InChIKeyOHNJOCRCMNBGIF-UHFFFAOYSA-M
XLogP4.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.15
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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benzyl-heptyl-dimethylazanium chloride
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benzyl-but-3-enyl-dodecyl-methylazanium chloride
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benzyl-didecyl-prop-2-enylazanium chloride
CID 87122462
benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride
CID 174771371
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523

Frequently Asked Questions

What is the IUPAC name of benzyl-dodecyl-methyl-(4-methyl-5-oxohept-6-en-2-yl)azanium chloride?
The IUPAC name of benzyl-dodecyl-methyl-(4-methyl-5-oxohept-6-en-2-yl)azanium chloride (CID 139647794) is benzyl-dodecyl-methyl-(4-methyl-5-oxohept-6-en-2-yl)azanium chloride.
What is the SMILES notation for benzyl-dodecyl-methyl-(4-methyl-5-oxohept-6-en-2-yl)azanium chloride?
The canonical SMILES for benzyl-dodecyl-methyl-(4-methyl-5-oxohept-6-en-2-yl)azanium chloride is C=CC(=O)C(C)CC(C)[N+](C)(CCCCCCCCCCCC)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-dodecyl-methyl-(4-methyl-5-oxohept-6-en-2-yl)azanium chloride?
The InChIKey is OHNJOCRCMNBGIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H48NO.ClH/c1-6-8-9-10-11-12-13-14-15-19-22-29(5,24-27-20-17-16-18-21-27)26(4)23-25(3)28(30)7-2;/h7,16-18,20-21,25-26H,2,6,8-15,19,22-24H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of benzyl-dodecyl-methyl-(4-methyl-5-oxohept-6-en-2-yl)azanium chloride?
benzyl-dodecyl-methyl-(4-methyl-5-oxohept-6-en-2-yl)azanium chloride has a molecular weight of 450.15 g/mol, XLogP of 4.73, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dodecyl-methyl-(4-methyl-5-oxohept-6-en-2-yl)azanium chloride is sourced from PubChem (CID 139647794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).