dodecanal;ethane;N-methylethanamine;4-methylpyridin-1-ium

C23H47N2O+ — CID 142347210

IUPACdodecanal;ethane;N-methylethanamine;4-methylpyridin-1-ium
SMILESCC.CCCCCCCCCCCC=O.CCNC.Cc1cc[nH+]cc1
InChIInChI=1S/C12H24O.C6H7N.C3H9N.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-6-2-4-7-5-3-6;1-3-4-2;1-2/h12H,2-11H2,1H3;2-5H,1H3;4H,3H2,1-2H3;1-2H3/p+1
InChIKeyZFEWZNBNRVQEFR-UHFFFAOYSA-O
MW367.64 g/mol
LogP6.17
Rot. Bonds11

About dodecanal;ethane;N-methylethanamine;4-methylpyridin-1-ium

dodecanal;ethane;N-methylethanamine;4-methylpyridin-1-ium (PubChem CID 142347210) has the molecular formula C23H47N2O+ and a molecular weight of 367.64 g/mol. Its IUPAC name is dodecanal;ethane;N-methylethanamine;4-methylpyridin-1-ium.

Molecular Properties

Compound Namedodecanal;ethane;N-methylethanamine;4-methylpyridin-1-ium
PubChem CID142347210
Molecular FormulaC23H47N2O+
Molecular Weight367.64 g/mol
Exact Mass367.37
IUPAC Namedodecanal;ethane;N-methylethanamine;4-methylpyridin-1-ium
SMILESCC.CCCCCCCCCCCC=O.CCNC.Cc1cc[nH+]cc1
InChIInChI=1S/C12H24O.C6H7N.C3H9N.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-6-2-4-7-5-3-6;1-3-4-2;1-2/h12H,2-11H2,1H3;2-5H,1H3;4H,3H2,1-2H3;1-2H3/p+1
InChIKeyZFEWZNBNRVQEFR-UHFFFAOYSA-O
XLogP6.17
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.64
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecanal;ethane;N-methylethanamine;4-methylpyridin-1-ium?
The IUPAC name of dodecanal;ethane;N-methylethanamine;4-methylpyridin-1-ium (CID 142347210) is dodecanal;ethane;N-methylethanamine;4-methylpyridin-1-ium.
What is the SMILES notation for dodecanal;ethane;N-methylethanamine;4-methylpyridin-1-ium?
The canonical SMILES for dodecanal;ethane;N-methylethanamine;4-methylpyridin-1-ium is CC.CCCCCCCCCCCC=O.CCNC.Cc1cc[nH+]cc1.
What is the InChIKey of dodecanal;ethane;N-methylethanamine;4-methylpyridin-1-ium?
The InChIKey is ZFEWZNBNRVQEFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H24O.C6H7N.C3H9N.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-6-2-4-7-5-3-6;1-3-4-2;1-2/h12H,2-11H2,1H3;2-5H,1H3;4H,3H2,1-2H3;1-2H3/p+1.
What are the key properties of dodecanal;ethane;N-methylethanamine;4-methylpyridin-1-ium?
dodecanal;ethane;N-methylethanamine;4-methylpyridin-1-ium has a molecular weight of 367.64 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanal;ethane;N-methylethanamine;4-methylpyridin-1-ium is sourced from PubChem (CID 142347210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).