(2E)-2-[1-(3,4-dimethyl-1H-pyrrol-2-yl)undecylidene]-4,4,5-trimethyl-3H-pyrrole

C24H40N2 — CID 11559491

IUPAC(2E)-2-[1-(3,4-dimethyl-1H-pyrrol-2-yl)undecylidene]-4,4,5-trimethyl-3H-pyrrole
SMILESCCCCCCCCCC/C(=C1/CC(C)(C)C(C)=N1)c1[nH]cc(C)c1C
InChIInChI=1S/C24H40N2/c1-7-8-9-10-11-12-13-14-15-21(23-19(3)18(2)17-25-23)22-16-24(5,6)20(4)26-22/h17,25H,7-16H2,1-6H3/b22-21+
InChIKeyHCKCOKVLJIMIKE-QURGRASLSA-N
MW356.60 g/mol
LogP7.76
Rot. Bonds10

About (2E)-2-[1-(3,4-dimethyl-1H-pyrrol-2-yl)undecylidene]-4,4,5-trimethyl-3H-pyrrole

(2E)-2-[1-(3,4-dimethyl-1H-pyrrol-2-yl)undecylidene]-4,4,5-trimethyl-3H-pyrrole (PubChem CID 11559491) has the molecular formula C24H40N2 and a molecular weight of 356.60 g/mol. Its IUPAC name is (2E)-2-[1-(3,4-dimethyl-1H-pyrrol-2-yl)undecylidene]-4,4,5-trimethyl-3H-pyrrole.

Molecular Properties

Compound Name(2E)-2-[1-(3,4-dimethyl-1H-pyrrol-2-yl)undecylidene]-4,4,5-trimethyl-3H-pyrrole
PubChem CID11559491
Molecular FormulaC24H40N2
Molecular Weight356.60 g/mol
Exact Mass356.32
IUPAC Name(2E)-2-[1-(3,4-dimethyl-1H-pyrrol-2-yl)undecylidene]-4,4,5-trimethyl-3H-pyrrole
SMILESCCCCCCCCCC/C(=C1/CC(C)(C)C(C)=N1)c1[nH]cc(C)c1C
InChIInChI=1S/C24H40N2/c1-7-8-9-10-11-12-13-14-15-21(23-19(3)18(2)17-25-23)22-16-24(5,6)20(4)26-22/h17,25H,7-16H2,1-6H3/b22-21+
InChIKeyHCKCOKVLJIMIKE-QURGRASLSA-N
XLogP7.76
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.60
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-tetradecanoyl-1H-pyrrole-2-carboxylic acid
CID 67784434
ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate
CID 138687457
ethyl 3-fluoro-4-undecanoyl-1H-pyrrole-2-carboxylate
CID 142604491
5-hexanoyl-2,3-dimethyl-1H-pyridin-4-one
CID 159429239
1-(3-hydroxy-4,4,5-trimethylpyrrol-2-yl)pentan-1-one
CID 71104379
2-methyl-5-(2-methyloctan-2-yloxy)pyrimidine
CID 130337407
tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11116944
1-(3,4,5-trimethyl-1H-pyrrol-2-yl)dodecan-1-one
CID 65448747
1-(2-methylphenyl)undecan-1-one
CID 63409592
2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 3850145
1-(2-methylphenyl)nonan-1-one
CID 63409672
ethyl 4-butyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10878397

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-(3,4-dimethyl-1H-pyrrol-2-yl)undecylidene]-4,4,5-trimethyl-3H-pyrrole?
The IUPAC name of (2E)-2-[1-(3,4-dimethyl-1H-pyrrol-2-yl)undecylidene]-4,4,5-trimethyl-3H-pyrrole (CID 11559491) is (2E)-2-[1-(3,4-dimethyl-1H-pyrrol-2-yl)undecylidene]-4,4,5-trimethyl-3H-pyrrole.
What is the SMILES notation for (2E)-2-[1-(3,4-dimethyl-1H-pyrrol-2-yl)undecylidene]-4,4,5-trimethyl-3H-pyrrole?
The canonical SMILES for (2E)-2-[1-(3,4-dimethyl-1H-pyrrol-2-yl)undecylidene]-4,4,5-trimethyl-3H-pyrrole is CCCCCCCCCC/C(=C1/CC(C)(C)C(C)=N1)c1[nH]cc(C)c1C.
What is the InChIKey of (2E)-2-[1-(3,4-dimethyl-1H-pyrrol-2-yl)undecylidene]-4,4,5-trimethyl-3H-pyrrole?
The InChIKey is HCKCOKVLJIMIKE-QURGRASLSA-N. The full InChI is InChI=1S/C24H40N2/c1-7-8-9-10-11-12-13-14-15-21(23-19(3)18(2)17-25-23)22-16-24(5,6)20(4)26-22/h17,25H,7-16H2,1-6H3/b22-21+.
What are the key properties of (2E)-2-[1-(3,4-dimethyl-1H-pyrrol-2-yl)undecylidene]-4,4,5-trimethyl-3H-pyrrole?
(2E)-2-[1-(3,4-dimethyl-1H-pyrrol-2-yl)undecylidene]-4,4,5-trimethyl-3H-pyrrole has a molecular weight of 356.60 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-(3,4-dimethyl-1H-pyrrol-2-yl)undecylidene]-4,4,5-trimethyl-3H-pyrrole is sourced from PubChem (CID 11559491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).