[1-[1-(1,5-dimethyl-6-propyl-2H-pyridin-3-yl)ethyl]-3-(2-methylbuta-2,3-dienyl)-5-methylidene-2H-pyrrol-4-yl]methanimine

C23H33N3 — CID 130390383

IUPAC[1-[1-(1,5-dimethyl-6-propyl-2H-pyridin-3-yl)ethyl]-3-(2-methylbuta-2,3-dienyl)-5-methylidene-2H-pyrrol-4-yl]methanimine
SMILES[H]/N=C/C1=C(CC(C)=C=C)CN(C(C)C2=CC(C)=C(CCC)N(C)C2)C1=C
InChIInChI=1S/C23H33N3/c1-8-10-23-17(4)12-20(14-25(23)7)18(5)26-15-21(11-16(3)9-2)22(13-24)19(26)6/h12-13,18,24H,2,6,8,10-11,14-15H2,1,3-5,7H3/b24-13+
InChIKeyZGEMADKGOAGIPK-ZMOGYAJESA-N
MW351.54 g/mol
LogP5.22
Rot. Bonds7

About [1-[1-(1,5-dimethyl-6-propyl-2H-pyridin-3-yl)ethyl]-3-(2-methylbuta-2,3-dienyl)-5-methylidene-2H-pyrrol-4-yl]methanimine

[1-[1-(1,5-dimethyl-6-propyl-2H-pyridin-3-yl)ethyl]-3-(2-methylbuta-2,3-dienyl)-5-methylidene-2H-pyrrol-4-yl]methanimine (PubChem CID 130390383) has the molecular formula C23H33N3 and a molecular weight of 351.54 g/mol. Its IUPAC name is [1-[1-(1,5-dimethyl-6-propyl-2H-pyridin-3-yl)ethyl]-3-(2-methylbuta-2,3-dienyl)-5-methylidene-2H-pyrrol-4-yl]methanimine.

Molecular Properties

Compound Name[1-[1-(1,5-dimethyl-6-propyl-2H-pyridin-3-yl)ethyl]-3-(2-methylbuta-2,3-dienyl)-5-methylidene-2H-pyrrol-4-yl]methanimine
PubChem CID130390383
Molecular FormulaC23H33N3
Molecular Weight351.54 g/mol
Exact Mass351.27
IUPAC Name[1-[1-(1,5-dimethyl-6-propyl-2H-pyridin-3-yl)ethyl]-3-(2-methylbuta-2,3-dienyl)-5-methylidene-2H-pyrrol-4-yl]methanimine
SMILES[H]/N=C/C1=C(CC(C)=C=C)CN(C(C)C2=CC(C)=C(CCC)N(C)C2)C1=C
InChIInChI=1S/C23H33N3/c1-8-10-23-17(4)12-20(14-25(23)7)18(5)26-15-21(11-16(3)9-2)22(13-24)19(26)6/h12-13,18,24H,2,6,8,10-11,14-15H2,1,3-5,7H3/b24-13+
InChIKeyZGEMADKGOAGIPK-ZMOGYAJESA-N
XLogP5.22
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(1,5-dimethyl-6-propyl-2H-pyridin-3-yl)ethyl]-3-(2-methylbuta-2,3-dienyl)-5-methylidene-2H-pyrrol-4-yl]methanimine?
The IUPAC name of [1-[1-(1,5-dimethyl-6-propyl-2H-pyridin-3-yl)ethyl]-3-(2-methylbuta-2,3-dienyl)-5-methylidene-2H-pyrrol-4-yl]methanimine (CID 130390383) is [1-[1-(1,5-dimethyl-6-propyl-2H-pyridin-3-yl)ethyl]-3-(2-methylbuta-2,3-dienyl)-5-methylidene-2H-pyrrol-4-yl]methanimine.
What is the SMILES notation for [1-[1-(1,5-dimethyl-6-propyl-2H-pyridin-3-yl)ethyl]-3-(2-methylbuta-2,3-dienyl)-5-methylidene-2H-pyrrol-4-yl]methanimine?
The canonical SMILES for [1-[1-(1,5-dimethyl-6-propyl-2H-pyridin-3-yl)ethyl]-3-(2-methylbuta-2,3-dienyl)-5-methylidene-2H-pyrrol-4-yl]methanimine is [H]/N=C/C1=C(CC(C)=C=C)CN(C(C)C2=CC(C)=C(CCC)N(C)C2)C1=C.
What is the InChIKey of [1-[1-(1,5-dimethyl-6-propyl-2H-pyridin-3-yl)ethyl]-3-(2-methylbuta-2,3-dienyl)-5-methylidene-2H-pyrrol-4-yl]methanimine?
The InChIKey is ZGEMADKGOAGIPK-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H33N3/c1-8-10-23-17(4)12-20(14-25(23)7)18(5)26-15-21(11-16(3)9-2)22(13-24)19(26)6/h12-13,18,24H,2,6,8,10-11,14-15H2,1,3-5,7H3/b24-13+.
What are the key properties of [1-[1-(1,5-dimethyl-6-propyl-2H-pyridin-3-yl)ethyl]-3-(2-methylbuta-2,3-dienyl)-5-methylidene-2H-pyrrol-4-yl]methanimine?
[1-[1-(1,5-dimethyl-6-propyl-2H-pyridin-3-yl)ethyl]-3-(2-methylbuta-2,3-dienyl)-5-methylidene-2H-pyrrol-4-yl]methanimine has a molecular weight of 351.54 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(1,5-dimethyl-6-propyl-2H-pyridin-3-yl)ethyl]-3-(2-methylbuta-2,3-dienyl)-5-methylidene-2H-pyrrol-4-yl]methanimine is sourced from PubChem (CID 130390383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).