acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine

C33H62N4O2 — CID 145324633

IUPACacetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine
SMILESCC.CC.CC=O.CCCC.CCCC.CCc1cnc(-c2ccnc(C)c2)c(C)c1.NC=O.[H]/N=C/C(=C)C
InChIInChI=1S/C14H16N2.C4H7N.2C4H10.C2H4O.2C2H6.CH3NO/c1-4-12-7-10(2)14(16-9-12)13-5-6-15-11(3)8-13;1-4(2)3-5;2*1-3-4-2;1-2-3;2*1-2;2-1-3/h5-9H,4H2,1-3H3;3,5H,1H2,2H3;2*3-4H2,1-2H3;2H,1H3;2*1-2H3;1H,(H2,2,3)/b;5-3+;;;;;;
InChIKeyZSBFIPDWEPDIDY-FOLRMYOOSA-N
MW546.89 g/mol
LogP9.51
Rot. Bonds5

About acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine

acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine (PubChem CID 145324633) has the molecular formula C33H62N4O2 and a molecular weight of 546.89 g/mol. Its IUPAC name is acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine.

Molecular Properties

Compound Nameacetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine
PubChem CID145324633
Molecular FormulaC33H62N4O2
Molecular Weight546.89 g/mol
Exact Mass546.49
IUPAC Nameacetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine
SMILESCC.CC.CC=O.CCCC.CCCC.CCc1cnc(-c2ccnc(C)c2)c(C)c1.NC=O.[H]/N=C/C(=C)C
InChIInChI=1S/C14H16N2.C4H7N.2C4H10.C2H4O.2C2H6.CH3NO/c1-4-12-7-10(2)14(16-9-12)13-5-6-15-11(3)8-13;1-4(2)3-5;2*1-3-4-2;1-2-3;2*1-2;2-1-3/h5-9H,4H2,1-3H3;3,5H,1H2,2H3;2*3-4H2,1-2H3;2H,1H3;2*1-2H3;1H,(H2,2,3)/b;5-3+;;;;;;
InChIKeyZSBFIPDWEPDIDY-FOLRMYOOSA-N
XLogP9.51
TPSA109.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.89
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4'-Bipyridine
CID 68488
2-(2-(3-Pyridinyl)ethyl)pyridine
CID 248743
rac-N1-(1-(4-Methylpyridin-2-yl)ethyl)-N1-(3-methylpyridin-2-yl)methyl)butane-1,4-diamine
CID 53324136
3-[4-(5-Pentyl-2-pyridinyl)phenyl]acrylamide
CID 2288424
1-[4-(1-oxa-5,11-diazacyclotetradec-8-ylmethyl)phenyl]-N-(2-pyridylmethyl)methanamine
CID 20610199
racN1-(3-Methylpyridin-2-ylmethyl)-N1-(1-pyridin-2-ylethyl)butane-1,4-diamine
CID 25177628
rac-N1-((5-methylpyridin-2-yl)methyl)-N1-(1-(pyridin-2-yl)ethyl)butane-1,4-diamine
CID 25177629
rac-N1-(3,5-dimethylpyridin-2-ylmethyl)-N1-(1-pyridin-2-yl-ethyl)butane-1,4-diamine
CID 25177631
5-((4-Methylpyridin-3-yl)methyl)-2-phenylpyridine
CID 57330085
5-((5-Methylpyridin-3-yl)methyl)-2-phenylpyridine
CID 57330086
[2,3'-Bipyridine]-4-methanamine
CID 86263251
Methylanabasine
CID 3053192

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine?
The IUPAC name of acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine (CID 145324633) is acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine.
What is the SMILES notation for acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine?
The canonical SMILES for acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine is CC.CC.CC=O.CCCC.CCCC.CCc1cnc(-c2ccnc(C)c2)c(C)c1.NC=O.[H]/N=C/C(=C)C.
What is the InChIKey of acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine?
The InChIKey is ZSBFIPDWEPDIDY-FOLRMYOOSA-N. The full InChI is InChI=1S/C14H16N2.C4H7N.2C4H10.C2H4O.2C2H6.CH3NO/c1-4-12-7-10(2)14(16-9-12)13-5-6-15-11(3)8-13;1-4(2)3-5;2*1-3-4-2;1-2-3;2*1-2;2-1-3/h5-9H,4H2,1-3H3;3,5H,1H2,2H3;2*3-4H2,1-2H3;2H,1H3;2*1-2H3;1H,(H2,2,3)/b;5-3+;;;;;;.
What are the key properties of acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine?
acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine has a molecular weight of 546.89 g/mol, XLogP of 9.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;butane;ethane;5-ethyl-3-methyl-2-(2-methyl-4-pyridinyl)pyridine;formamide;2-methylprop-2-en-1-imine is sourced from PubChem (CID 145324633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).