2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(5-methyl-1H-pyrrol-2-yl)pyrrole;hydrochloride

C26H38ClN3O — CID 70136775

IUPAC2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(5-methyl-1H-pyrrol-2-yl)pyrrole;hydrochloride
SMILESCCCCCCCCCCc1ccc(C=C2N=C(c3ccc(C)[nH]3)C=C2OCC)[nH]1.Cl
InChIInChI=1S/C26H37N3O.ClH/c1-4-6-7-8-9-10-11-12-13-21-15-16-22(28-21)18-25-26(30-5-2)19-24(29-25)23-17-14-20(3)27-23;/h14-19,27-28H,4-13H2,1-3H3;1H
InChIKeyOYJWDIQLRDMDGJ-UHFFFAOYSA-N
MW444.06 g/mol
LogP7.52
Rot. Bonds13

About 2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(5-methyl-1H-pyrrol-2-yl)pyrrole;hydrochloride

2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(5-methyl-1H-pyrrol-2-yl)pyrrole;hydrochloride (PubChem CID 70136775) has the molecular formula C26H38ClN3O and a molecular weight of 444.06 g/mol. Its IUPAC name is 2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(5-methyl-1H-pyrrol-2-yl)pyrrole;hydrochloride.

Molecular Properties

Compound Name2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(5-methyl-1H-pyrrol-2-yl)pyrrole;hydrochloride
PubChem CID70136775
Molecular FormulaC26H38ClN3O
Molecular Weight444.06 g/mol
Exact Mass443.27
IUPAC Name2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(5-methyl-1H-pyrrol-2-yl)pyrrole;hydrochloride
SMILESCCCCCCCCCCc1ccc(C=C2N=C(c3ccc(C)[nH]3)C=C2OCC)[nH]1.Cl
InChIInChI=1S/C26H37N3O.ClH/c1-4-6-7-8-9-10-11-12-13-21-15-16-22(28-21)18-25-26(30-5-2)19-24(29-25)23-17-14-20(3)27-23;/h14-19,27-28H,4-13H2,1-3H3;1H
InChIKeyOYJWDIQLRDMDGJ-UHFFFAOYSA-N
XLogP7.52
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.06
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 135704039
3-propoxy-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole
CID 136834288
(2Z)-2-[(5-dodecyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 135802867
2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-3-propoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 152780873
methyl 4-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]pyrrole-3-carboxylate
CID 70133253
3-methoxy-2-[[5-(5-phenoxypentyl)-1H-pyrrol-2-yl]methylidene]-5-(1H-pyrrol-2-yl)pyrrole;hydrochloride
CID 172851640
2-[(5-hexyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 136504340
5-octadecyl-1H-pyrrole-2-carbaldehyde
CID 10360349
(2Z)-4-ethyl-3-methyl-2-[(5-octyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole
CID 145180858
2,3,4-trideuterio-5-[4-methoxy-5-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrole
CID 169445856
2-[(5-benzyl-1H-pyrrol-2-yl)methylidene]-3-phenylmethoxy-5-(1H-pyrrol-2-yl)pyrrole
CID 136834293
(2Z)-5-(1H-pyrrol-2-yl)-2-[(5-undecyl-1H-pyrrol-2-yl)methylidene]-1H-pyrrol-3-one
CID 10714765

Frequently Asked Questions

What is the IUPAC name of 2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(5-methyl-1H-pyrrol-2-yl)pyrrole;hydrochloride?
The IUPAC name of 2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(5-methyl-1H-pyrrol-2-yl)pyrrole;hydrochloride (CID 70136775) is 2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(5-methyl-1H-pyrrol-2-yl)pyrrole;hydrochloride.
What is the SMILES notation for 2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(5-methyl-1H-pyrrol-2-yl)pyrrole;hydrochloride?
The canonical SMILES for 2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(5-methyl-1H-pyrrol-2-yl)pyrrole;hydrochloride is CCCCCCCCCCc1ccc(C=C2N=C(c3ccc(C)[nH]3)C=C2OCC)[nH]1.Cl.
What is the InChIKey of 2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(5-methyl-1H-pyrrol-2-yl)pyrrole;hydrochloride?
The InChIKey is OYJWDIQLRDMDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O.ClH/c1-4-6-7-8-9-10-11-12-13-21-15-16-22(28-21)18-25-26(30-5-2)19-24(29-25)23-17-14-20(3)27-23;/h14-19,27-28H,4-13H2,1-3H3;1H.
What are the key properties of 2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(5-methyl-1H-pyrrol-2-yl)pyrrole;hydrochloride?
2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(5-methyl-1H-pyrrol-2-yl)pyrrole;hydrochloride has a molecular weight of 444.06 g/mol, XLogP of 7.52, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-decyl-1H-pyrrol-2-yl)methylidene]-3-ethoxy-5-(5-methyl-1H-pyrrol-2-yl)pyrrole;hydrochloride is sourced from PubChem (CID 70136775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).