4-N-[4-[hexa-1,5-dien-2-yl(methyl)amino]butyl]-4-N-hex-1-en-2-yl-3-methyl-7-methylidene-6H-quinoline-2,4-diamine

C28H42N4 — CID 145439319

IUPAC4-N-[4-[hexa-1,5-dien-2-yl(methyl)amino]butyl]-4-N-hex-1-en-2-yl-3-methyl-7-methylidene-6H-quinoline-2,4-diamine
SMILESC=CCCC(=C)N(C)CCCCN(C(=C)CCCC)c1c(C)c(N)nc2c1=CCC(=C)C=2
InChIInChI=1S/C28H42N4/c1-8-10-14-22(4)31(7)18-12-13-19-32(23(5)15-11-9-2)27-24(6)28(29)30-26-20-21(3)16-17-25(26)27/h8,17,20H,1,3-5,9-16,18-19H2,2,6-7H3,(H2,29,30)
InChIKeyZCDXXEDMEZCIRL-UHFFFAOYSA-N
MW434.67 g/mol
LogP5.20
Rot. Bonds14

About 4-N-[4-[hexa-1,5-dien-2-yl(methyl)amino]butyl]-4-N-hex-1-en-2-yl-3-methyl-7-methylidene-6H-quinoline-2,4-diamine

4-N-[4-[hexa-1,5-dien-2-yl(methyl)amino]butyl]-4-N-hex-1-en-2-yl-3-methyl-7-methylidene-6H-quinoline-2,4-diamine (PubChem CID 145439319) has the molecular formula C28H42N4 and a molecular weight of 434.67 g/mol. Its IUPAC name is 4-N-[4-[hexa-1,5-dien-2-yl(methyl)amino]butyl]-4-N-hex-1-en-2-yl-3-methyl-7-methylidene-6H-quinoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-[hexa-1,5-dien-2-yl(methyl)amino]butyl]-4-N-hex-1-en-2-yl-3-methyl-7-methylidene-6H-quinoline-2,4-diamine
PubChem CID145439319
Molecular FormulaC28H42N4
Molecular Weight434.67 g/mol
Exact Mass434.34
IUPAC Name4-N-[4-[hexa-1,5-dien-2-yl(methyl)amino]butyl]-4-N-hex-1-en-2-yl-3-methyl-7-methylidene-6H-quinoline-2,4-diamine
SMILESC=CCCC(=C)N(C)CCCCN(C(=C)CCCC)c1c(C)c(N)nc2c1=CCC(=C)C=2
InChIInChI=1S/C28H42N4/c1-8-10-14-22(4)31(7)18-12-13-19-32(23(5)15-11-9-2)27-24(6)28(29)30-26-20-21(3)16-17-25(26)27/h8,17,20H,1,3-5,9-16,18-19H2,2,6-7H3,(H2,29,30)
InChIKeyZCDXXEDMEZCIRL-UHFFFAOYSA-N
XLogP5.20
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-N-[4-[hexa-1,5-dien-2-yl(methyl)amino]butyl]-4-N-hex-1-en-2-yl-3-methyl-7-methylidene-6H-quinoline-2,4-diamine with MolForge

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Related Compounds

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3-(3-Methylidenehex-4-en-2-ylidene)-4-oct-2-en-3-ylpyrazin-2-amine
CID 123787402
4-[1-(Dipropylamino)ethenyl]-5a-methyl-8-[3-[prop-2-enyl(propyl)amino]propyl]-3,6-dihydro-1-benzazepin-2-amine
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5-butyl-3-methylidene-6-[(2E)-2-prop-2-enylideneheptyl]-9,10-dihydro-7H-1,4,6-benzotriazonin-2-amine
CID 137532817
N'-[4-[(Z)-3-amino-1-(methylamino)prop-1-enyl]cyclohexa-1,5-dien-1-yl]-4-(cyclopropylmethylamino)-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 139398359
4-N,4-N-dimethyl-8,8a-dihydroquinazoline-2,4-diamine
CID 142229046
(5E)-6-[5-ethenyl-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]-N-methyl-5-prop-2-enylidenepyrimidin-4-imine
CID 155120315
2-[amino-(3-aminocyclohexa-1,3-dien-1-yl)methylidene]-1-N'-tert-butyl-3-N'-ethenylpropanediimidamide
CID 163856056
1-[(E)-dec-5-enyl]-2-methyl-8,8a-dihydroquinolin-1-ium-4-amine
CID 44280249
(1Z)-1-[1-ethyl-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]imino-6-methylidenepiperidin-3-ylidene]ethanamine
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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[hexa-1,5-dien-2-yl(methyl)amino]butyl]-4-N-hex-1-en-2-yl-3-methyl-7-methylidene-6H-quinoline-2,4-diamine?
The IUPAC name of 4-N-[4-[hexa-1,5-dien-2-yl(methyl)amino]butyl]-4-N-hex-1-en-2-yl-3-methyl-7-methylidene-6H-quinoline-2,4-diamine (CID 145439319) is 4-N-[4-[hexa-1,5-dien-2-yl(methyl)amino]butyl]-4-N-hex-1-en-2-yl-3-methyl-7-methylidene-6H-quinoline-2,4-diamine.
What is the SMILES notation for 4-N-[4-[hexa-1,5-dien-2-yl(methyl)amino]butyl]-4-N-hex-1-en-2-yl-3-methyl-7-methylidene-6H-quinoline-2,4-diamine?
The canonical SMILES for 4-N-[4-[hexa-1,5-dien-2-yl(methyl)amino]butyl]-4-N-hex-1-en-2-yl-3-methyl-7-methylidene-6H-quinoline-2,4-diamine is C=CCCC(=C)N(C)CCCCN(C(=C)CCCC)c1c(C)c(N)nc2c1=CCC(=C)C=2.
What is the InChIKey of 4-N-[4-[hexa-1,5-dien-2-yl(methyl)amino]butyl]-4-N-hex-1-en-2-yl-3-methyl-7-methylidene-6H-quinoline-2,4-diamine?
The InChIKey is ZCDXXEDMEZCIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4/c1-8-10-14-22(4)31(7)18-12-13-19-32(23(5)15-11-9-2)27-24(6)28(29)30-26-20-21(3)16-17-25(26)27/h8,17,20H,1,3-5,9-16,18-19H2,2,6-7H3,(H2,29,30).
What are the key properties of 4-N-[4-[hexa-1,5-dien-2-yl(methyl)amino]butyl]-4-N-hex-1-en-2-yl-3-methyl-7-methylidene-6H-quinoline-2,4-diamine?
4-N-[4-[hexa-1,5-dien-2-yl(methyl)amino]butyl]-4-N-hex-1-en-2-yl-3-methyl-7-methylidene-6H-quinoline-2,4-diamine has a molecular weight of 434.67 g/mol, XLogP of 5.20, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[hexa-1,5-dien-2-yl(methyl)amino]butyl]-4-N-hex-1-en-2-yl-3-methyl-7-methylidene-6H-quinoline-2,4-diamine is sourced from PubChem (CID 145439319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).