(4E)-4-[[3,4-dimethyl-1-(3-methylbutyl)-2,3-dihydropyrrol-5-yl]methylidene]-3-propan-2-ylidenehex-5-en-2-imine

C21H34N2 — CID 135294784

IUPAC(4E)-4-[[3,4-dimethyl-1-(3-methylbutyl)-2,3-dihydropyrrol-5-yl]methylidene]-3-propan-2-ylidenehex-5-en-2-imine
SMILES[H]/N=C(\C)C(=C(C)C)/C(C=C)=C/C1=C(C)C(C)CN1CCC(C)C
InChIInChI=1S/C21H34N2/c1-9-19(21(15(4)5)18(8)22)12-20-17(7)16(6)13-23(20)11-10-14(2)3/h9,12,14,16,22H,1,10-11,13H2,2-8H3/b19-12+,22-18+
InChIKeySIITVZCOFIWOOV-NTYCFPRQSA-N
MW314.52 g/mol
LogP5.75
Rot. Bonds7

About (4E)-4-[[3,4-dimethyl-1-(3-methylbutyl)-2,3-dihydropyrrol-5-yl]methylidene]-3-propan-2-ylidenehex-5-en-2-imine

(4E)-4-[[3,4-dimethyl-1-(3-methylbutyl)-2,3-dihydropyrrol-5-yl]methylidene]-3-propan-2-ylidenehex-5-en-2-imine (PubChem CID 135294784) has the molecular formula C21H34N2 and a molecular weight of 314.52 g/mol. Its IUPAC name is (4E)-4-[[3,4-dimethyl-1-(3-methylbutyl)-2,3-dihydropyrrol-5-yl]methylidene]-3-propan-2-ylidenehex-5-en-2-imine.

Molecular Properties

Compound Name(4E)-4-[[3,4-dimethyl-1-(3-methylbutyl)-2,3-dihydropyrrol-5-yl]methylidene]-3-propan-2-ylidenehex-5-en-2-imine
PubChem CID135294784
Molecular FormulaC21H34N2
Molecular Weight314.52 g/mol
Exact Mass314.27
IUPAC Name(4E)-4-[[3,4-dimethyl-1-(3-methylbutyl)-2,3-dihydropyrrol-5-yl]methylidene]-3-propan-2-ylidenehex-5-en-2-imine
SMILES[H]/N=C(\C)C(=C(C)C)/C(C=C)=C/C1=C(C)C(C)CN1CCC(C)C
InChIInChI=1S/C21H34N2/c1-9-19(21(15(4)5)18(8)22)12-20-17(7)16(6)13-23(20)11-10-14(2)3/h9,12,14,16,22H,1,10-11,13H2,2-8H3/b19-12+,22-18+
InChIKeySIITVZCOFIWOOV-NTYCFPRQSA-N
XLogP5.75
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3,4-dimethyl-1-(3-methylbutyl)-2,3-dihydropyrrol-5-yl]methylidene]-3-propan-2-ylidenehex-5-en-2-imine?
The IUPAC name of (4E)-4-[[3,4-dimethyl-1-(3-methylbutyl)-2,3-dihydropyrrol-5-yl]methylidene]-3-propan-2-ylidenehex-5-en-2-imine (CID 135294784) is (4E)-4-[[3,4-dimethyl-1-(3-methylbutyl)-2,3-dihydropyrrol-5-yl]methylidene]-3-propan-2-ylidenehex-5-en-2-imine.
What is the SMILES notation for (4E)-4-[[3,4-dimethyl-1-(3-methylbutyl)-2,3-dihydropyrrol-5-yl]methylidene]-3-propan-2-ylidenehex-5-en-2-imine?
The canonical SMILES for (4E)-4-[[3,4-dimethyl-1-(3-methylbutyl)-2,3-dihydropyrrol-5-yl]methylidene]-3-propan-2-ylidenehex-5-en-2-imine is [H]/N=C(\C)C(=C(C)C)/C(C=C)=C/C1=C(C)C(C)CN1CCC(C)C.
What is the InChIKey of (4E)-4-[[3,4-dimethyl-1-(3-methylbutyl)-2,3-dihydropyrrol-5-yl]methylidene]-3-propan-2-ylidenehex-5-en-2-imine?
The InChIKey is SIITVZCOFIWOOV-NTYCFPRQSA-N. The full InChI is InChI=1S/C21H34N2/c1-9-19(21(15(4)5)18(8)22)12-20-17(7)16(6)13-23(20)11-10-14(2)3/h9,12,14,16,22H,1,10-11,13H2,2-8H3/b19-12+,22-18+.
What are the key properties of (4E)-4-[[3,4-dimethyl-1-(3-methylbutyl)-2,3-dihydropyrrol-5-yl]methylidene]-3-propan-2-ylidenehex-5-en-2-imine?
(4E)-4-[[3,4-dimethyl-1-(3-methylbutyl)-2,3-dihydropyrrol-5-yl]methylidene]-3-propan-2-ylidenehex-5-en-2-imine has a molecular weight of 314.52 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3,4-dimethyl-1-(3-methylbutyl)-2,3-dihydropyrrol-5-yl]methylidene]-3-propan-2-ylidenehex-5-en-2-imine is sourced from PubChem (CID 135294784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).