dodecyl-dimethyl-(16-methylheptadecyl)azanium chloride

C32H68ClN — CID 22352662

IUPACdodecyl-dimethyl-(16-methylheptadecyl)azanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC(C)C.[Cl-]
InChIInChI=1S/C32H68N.ClH/c1-6-7-8-9-10-11-18-21-24-27-30-33(4,5)31-28-25-22-19-16-14-12-13-15-17-20-23-26-29-32(2)3;/h32H,6-31H2,1-5H3;1H/q+1;/p-1
InChIKeyFLHZRVCNBDNLAL-UHFFFAOYSA-M
MW502.36 g/mol
LogP8.11
Rot. Bonds27

About dodecyl-dimethyl-(16-methylheptadecyl)azanium chloride

dodecyl-dimethyl-(16-methylheptadecyl)azanium chloride (PubChem CID 22352662) has the molecular formula C32H68ClN and a molecular weight of 502.36 g/mol. Its IUPAC name is dodecyl-dimethyl-(16-methylheptadecyl)azanium chloride.

Molecular Properties

Compound Namedodecyl-dimethyl-(16-methylheptadecyl)azanium chloride
PubChem CID22352662
Molecular FormulaC32H68ClN
Molecular Weight502.36 g/mol
Exact Mass501.50
IUPAC Namedodecyl-dimethyl-(16-methylheptadecyl)azanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC(C)C.[Cl-]
InChIInChI=1S/C32H68N.ClH/c1-6-7-8-9-10-11-18-21-24-27-30-33(4,5)31-28-25-22-19-16-14-12-13-15-17-20-23-26-29-32(2)3;/h32H,6-31H2,1-5H3;1H/q+1;/p-1
InChIKeyFLHZRVCNBDNLAL-UHFFFAOYSA-M
XLogP8.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.36
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-(16-methylheptadecyl)azanium chloride?
The IUPAC name of dodecyl-dimethyl-(16-methylheptadecyl)azanium chloride (CID 22352662) is dodecyl-dimethyl-(16-methylheptadecyl)azanium chloride.
What is the SMILES notation for dodecyl-dimethyl-(16-methylheptadecyl)azanium chloride?
The canonical SMILES for dodecyl-dimethyl-(16-methylheptadecyl)azanium chloride is CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC(C)C.[Cl-].
What is the InChIKey of dodecyl-dimethyl-(16-methylheptadecyl)azanium chloride?
The InChIKey is FLHZRVCNBDNLAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H68N.ClH/c1-6-7-8-9-10-11-18-21-24-27-30-33(4,5)31-28-25-22-19-16-14-12-13-15-17-20-23-26-29-32(2)3;/h32H,6-31H2,1-5H3;1H/q+1;/p-1.
What are the key properties of dodecyl-dimethyl-(16-methylheptadecyl)azanium chloride?
dodecyl-dimethyl-(16-methylheptadecyl)azanium chloride has a molecular weight of 502.36 g/mol, XLogP of 8.11, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-(16-methylheptadecyl)azanium chloride is sourced from PubChem (CID 22352662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).