(4Z)-5-(2,4-dimethylimidazol-1-yl)-7-methyl-3-methylidene-N-propan-2-ylocta-1,4,7-trien-2-amine;ethane;ethene;3-(1-methoxyethenyl)cyclohepta-1,3,5-triene

C32H49N3O — CID 143343921

IUPAC(4Z)-5-(2,4-dimethylimidazol-1-yl)-7-methyl-3-methylidene-N-propan-2-ylocta-1,4,7-trien-2-amine;ethane;ethene;3-(1-methoxyethenyl)cyclohepta-1,3,5-triene
SMILESC=C.C=C(C)C/C(=C/C(=C)C(=C)NC(C)C)n1cc(C)nc1C.C=C(OC)C1=CC=CCC=C1.CC
InChIInChI=1S/C18H27N3.C10H12O.C2H6.C2H4/c1-12(2)9-18(21-11-15(6)20-17(21)8)10-14(5)16(7)19-13(3)4;1-9(11-2)10-7-5-3-4-6-8-10;2*1-2/h10-11,13,19H,1,5,7,9H2,2-4,6,8H3;3,5-8H,1,4H2,2H3;1-2H3;1-2H2/b18-10-;;;
InChIKeyBANLSZVNOJNKDS-AOSMKGEASA-N
MW491.76 g/mol
LogP8.79
Rot. Bonds9

About (4Z)-5-(2,4-dimethylimidazol-1-yl)-7-methyl-3-methylidene-N-propan-2-ylocta-1,4,7-trien-2-amine;ethane;ethene;3-(1-methoxyethenyl)cyclohepta-1,3,5-triene

(4Z)-5-(2,4-dimethylimidazol-1-yl)-7-methyl-3-methylidene-N-propan-2-ylocta-1,4,7-trien-2-amine;ethane;ethene;3-(1-methoxyethenyl)cyclohepta-1,3,5-triene (PubChem CID 143343921) has the molecular formula C32H49N3O and a molecular weight of 491.76 g/mol. Its IUPAC name is (4Z)-5-(2,4-dimethylimidazol-1-yl)-7-methyl-3-methylidene-N-propan-2-ylocta-1,4,7-trien-2-amine;ethane;ethene;3-(1-methoxyethenyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name(4Z)-5-(2,4-dimethylimidazol-1-yl)-7-methyl-3-methylidene-N-propan-2-ylocta-1,4,7-trien-2-amine;ethane;ethene;3-(1-methoxyethenyl)cyclohepta-1,3,5-triene
PubChem CID143343921
Molecular FormulaC32H49N3O
Molecular Weight491.76 g/mol
Exact Mass491.39
IUPAC Name(4Z)-5-(2,4-dimethylimidazol-1-yl)-7-methyl-3-methylidene-N-propan-2-ylocta-1,4,7-trien-2-amine;ethane;ethene;3-(1-methoxyethenyl)cyclohepta-1,3,5-triene
SMILESC=C.C=C(C)C/C(=C/C(=C)C(=C)NC(C)C)n1cc(C)nc1C.C=C(OC)C1=CC=CCC=C1.CC
InChIInChI=1S/C18H27N3.C10H12O.C2H6.C2H4/c1-12(2)9-18(21-11-15(6)20-17(21)8)10-14(5)16(7)19-13(3)4;1-9(11-2)10-7-5-3-4-6-8-10;2*1-2/h10-11,13,19H,1,5,7,9H2,2-4,6,8H3;3,5-8H,1,4H2,2H3;1-2H3;1-2H2/b18-10-;;;
InChIKeyBANLSZVNOJNKDS-AOSMKGEASA-N
XLogP8.79
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.76
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(2,4-dimethylimidazol-1-yl)-7-methyl-3-methylidene-N-propan-2-ylocta-1,4,7-trien-2-amine;ethane;ethene;3-(1-methoxyethenyl)cyclohepta-1,3,5-triene?
The IUPAC name of (4Z)-5-(2,4-dimethylimidazol-1-yl)-7-methyl-3-methylidene-N-propan-2-ylocta-1,4,7-trien-2-amine;ethane;ethene;3-(1-methoxyethenyl)cyclohepta-1,3,5-triene (CID 143343921) is (4Z)-5-(2,4-dimethylimidazol-1-yl)-7-methyl-3-methylidene-N-propan-2-ylocta-1,4,7-trien-2-amine;ethane;ethene;3-(1-methoxyethenyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for (4Z)-5-(2,4-dimethylimidazol-1-yl)-7-methyl-3-methylidene-N-propan-2-ylocta-1,4,7-trien-2-amine;ethane;ethene;3-(1-methoxyethenyl)cyclohepta-1,3,5-triene?
The canonical SMILES for (4Z)-5-(2,4-dimethylimidazol-1-yl)-7-methyl-3-methylidene-N-propan-2-ylocta-1,4,7-trien-2-amine;ethane;ethene;3-(1-methoxyethenyl)cyclohepta-1,3,5-triene is C=C.C=C(C)C/C(=C/C(=C)C(=C)NC(C)C)n1cc(C)nc1C.C=C(OC)C1=CC=CCC=C1.CC.
What is the InChIKey of (4Z)-5-(2,4-dimethylimidazol-1-yl)-7-methyl-3-methylidene-N-propan-2-ylocta-1,4,7-trien-2-amine;ethane;ethene;3-(1-methoxyethenyl)cyclohepta-1,3,5-triene?
The InChIKey is BANLSZVNOJNKDS-AOSMKGEASA-N. The full InChI is InChI=1S/C18H27N3.C10H12O.C2H6.C2H4/c1-12(2)9-18(21-11-15(6)20-17(21)8)10-14(5)16(7)19-13(3)4;1-9(11-2)10-7-5-3-4-6-8-10;2*1-2/h10-11,13,19H,1,5,7,9H2,2-4,6,8H3;3,5-8H,1,4H2,2H3;1-2H3;1-2H2/b18-10-;;;.
What are the key properties of (4Z)-5-(2,4-dimethylimidazol-1-yl)-7-methyl-3-methylidene-N-propan-2-ylocta-1,4,7-trien-2-amine;ethane;ethene;3-(1-methoxyethenyl)cyclohepta-1,3,5-triene?
(4Z)-5-(2,4-dimethylimidazol-1-yl)-7-methyl-3-methylidene-N-propan-2-ylocta-1,4,7-trien-2-amine;ethane;ethene;3-(1-methoxyethenyl)cyclohepta-1,3,5-triene has a molecular weight of 491.76 g/mol, XLogP of 8.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(2,4-dimethylimidazol-1-yl)-7-methyl-3-methylidene-N-propan-2-ylocta-1,4,7-trien-2-amine;ethane;ethene;3-(1-methoxyethenyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 143343921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).