(4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane

C21H30N2O — CID 144533575

IUPAC(4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane
SMILESC.C=C(/C=C\C(=C)C(=C)/C=C\C(=C)/C(C)=C(N)/C(C)=N/C)CC=O
InChIInChI=1S/C20H26N2O.CH4/c1-14(12-13-23)8-9-15(2)16(3)10-11-17(4)18(5)20(21)19(6)22-7;/h8-11,13H,1-4,12,21H2,5-7H3;1H4/b9-8-,11-10-,20-18-,22-19+;
InChIKeyXQUVYKAEFBWYCM-NIQQKKOHSA-N
MW326.48 g/mol
LogP4.87
Rot. Bonds9

About (4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane

(4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane (PubChem CID 144533575) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is (4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane.

Molecular Properties

Compound Name(4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane
PubChem CID144533575
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name(4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane
SMILESC.C=C(/C=C\C(=C)C(=C)/C=C\C(=C)/C(C)=C(N)/C(C)=N/C)CC=O
InChIInChI=1S/C20H26N2O.CH4/c1-14(12-13-23)8-9-15(2)16(3)10-11-17(4)18(5)20(21)19(6)22-7;/h8-11,13H,1-4,12,21H2,5-7H3;1H4/b9-8-,11-10-,20-18-,22-19+;
InChIKeyXQUVYKAEFBWYCM-NIQQKKOHSA-N
XLogP4.87
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal
CID 144947771
(E)-3-amino-2-[N-[(E)-2-ethenylbut-2-enyl]-C-methylcarbonimidoyl]but-2-enal;propane
CID 145515491
(3Z,5E,7E)-2,7-dimethyl-8-(methylamino)-6-methylimino-5-prop-2-enylidenenona-3,7-dienal
CID 156479451
(3E,5Z)-2-imino-5-(2-propyliminoethyl)hepta-3,5-dienal
CID 163692159
2-[(3R)-2-amino-3-methylcyclohepta-1,4,6-trien-1-yl]-2-iminoacetaldehyde
CID 163729299
(3Z,5E)-5-ethylidene-8-methyl-6-methyliminonona-3,7-dienal
CID 142857928
(4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal
CID 144533576
(3E,5E,8Z)-6-ethenyl-7-imino-3-methyldeca-3,5,8-trienal
CID 144947772
(E)-3-amino-2-[N-[(E)-2-ethenylbut-2-enyl]-C-methylcarbonimidoyl]but-2-enal
CID 145515492

Frequently Asked Questions

What is the IUPAC name of (4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane?
The IUPAC name of (4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane (CID 144533575) is (4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane.
What is the SMILES notation for (4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane?
The canonical SMILES for (4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane is C.C=C(/C=C\C(=C)C(=C)/C=C\C(=C)/C(C)=C(N)/C(C)=N/C)CC=O.
What is the InChIKey of (4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane?
The InChIKey is XQUVYKAEFBWYCM-NIQQKKOHSA-N. The full InChI is InChI=1S/C20H26N2O.CH4/c1-14(12-13-23)8-9-15(2)16(3)10-11-17(4)18(5)20(21)19(6)22-7;/h8-11,13H,1-4,12,21H2,5-7H3;1H4/b9-8-,11-10-,20-18-,22-19+;.
What are the key properties of (4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane?
(4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane has a molecular weight of 326.48 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,8Z,11Z)-12-amino-11-methyl-3,6,7,10-tetramethylidene-13-methyliminotetradeca-4,8,11-trienal;methane is sourced from PubChem (CID 144533575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).