acetamido-dimethyl-(1-phenyltridecyl)azanium

C23H41N2O+ — CID 88671794

IUPACacetamido-dimethyl-(1-phenyltridecyl)azanium
SMILESCCCCCCCCCCCCC(c1ccccc1)[N+](C)(C)NC(C)=O
InChIInChI=1S/C23H40N2O/c1-5-6-7-8-9-10-11-12-13-17-20-23(22-18-15-14-16-19-22)25(3,4)24-21(2)26/h14-16,18-19,23H,5-13,17,20H2,1-4H3/p+1
InChIKeySXOSVRMQCLCQJS-UHFFFAOYSA-O
MW361.59 g/mol
LogP6.17
Rot. Bonds14

About acetamido-dimethyl-(1-phenyltridecyl)azanium

acetamido-dimethyl-(1-phenyltridecyl)azanium (PubChem CID 88671794) has the molecular formula C23H41N2O+ and a molecular weight of 361.59 g/mol. Its IUPAC name is acetamido-dimethyl-(1-phenyltridecyl)azanium.

Molecular Properties

Compound Nameacetamido-dimethyl-(1-phenyltridecyl)azanium
PubChem CID88671794
Molecular FormulaC23H41N2O+
Molecular Weight361.59 g/mol
Exact Mass361.32
IUPAC Nameacetamido-dimethyl-(1-phenyltridecyl)azanium
SMILESCCCCCCCCCCCCC(c1ccccc1)[N+](C)(C)NC(C)=O
InChIInChI=1S/C23H40N2O/c1-5-6-7-8-9-10-11-12-13-17-20-23(22-18-15-14-16-19-22)25(3,4)24-21(2)26/h14-16,18-19,23H,5-13,17,20H2,1-4H3/p+1
InChIKeySXOSVRMQCLCQJS-UHFFFAOYSA-O
XLogP6.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.59
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trimethyl(1-phenyloctadecyl)azanium
CID 21424303
trimethyl(1-phenyloctadecyl)azanium chloride
CID 21424302
ethyl-dimethyl-(1-phenyloctadecyl)azanium
CID 140807107
ethyl-dimethyl-(1-phenylpentadecyl)azanium
CID 87218313
ethyl-dimethyl-(1-phenylhenicosyl)azanium
CID 140807119
dimethyl-phenyl-(1-phenyldecyl)azanium
CID 158496096
dimethyl-octadecyl-(1-phenylundecyl)azanium
CID 159563872
ethyl-dimethyl-(1-phenylundecyl)azanium chloride
CID 140807120
ethyl-dimethyl-(1-phenylnonyl)azanium chloride
CID 88733458
hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
CID 139891430
6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate
CID 88815240
bis(1-phenyloctyl) carbonate
CID 67179048

Frequently Asked Questions

What is the IUPAC name of acetamido-dimethyl-(1-phenyltridecyl)azanium?
The IUPAC name of acetamido-dimethyl-(1-phenyltridecyl)azanium (CID 88671794) is acetamido-dimethyl-(1-phenyltridecyl)azanium.
What is the SMILES notation for acetamido-dimethyl-(1-phenyltridecyl)azanium?
The canonical SMILES for acetamido-dimethyl-(1-phenyltridecyl)azanium is CCCCCCCCCCCCC(c1ccccc1)[N+](C)(C)NC(C)=O.
What is the InChIKey of acetamido-dimethyl-(1-phenyltridecyl)azanium?
The InChIKey is SXOSVRMQCLCQJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H40N2O/c1-5-6-7-8-9-10-11-12-13-17-20-23(22-18-15-14-16-19-22)25(3,4)24-21(2)26/h14-16,18-19,23H,5-13,17,20H2,1-4H3/p+1.
What are the key properties of acetamido-dimethyl-(1-phenyltridecyl)azanium?
acetamido-dimethyl-(1-phenyltridecyl)azanium has a molecular weight of 361.59 g/mol, XLogP of 6.17, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetamido-dimethyl-(1-phenyltridecyl)azanium is sourced from PubChem (CID 88671794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).