3-(7-cyclohexa-1,5-dien-1-ylheptyl)-5-(2-ethylpentyl)-3,4-dihydro-2H-pyrrole

C24H41N — CID 129215631

IUPAC3-(7-cyclohexa-1,5-dien-1-ylheptyl)-5-(2-ethylpentyl)-3,4-dihydro-2H-pyrrole
SMILESCCCC(CC)CC1=NCC(CCCCCCCC2=CCCC=C2)C1
InChIInChI=1S/C24H41N/c1-3-13-21(4-2)18-24-19-23(20-25-24)17-10-7-5-6-9-14-22-15-11-8-12-16-22/h11,15-16,21,23H,3-10,12-14,17-20H2,1-2H3
InChIKeyJILHRMXKVPOVCO-UHFFFAOYSA-N
MW343.60 g/mol
LogP7.67
Rot. Bonds13

About 3-(7-cyclohexa-1,5-dien-1-ylheptyl)-5-(2-ethylpentyl)-3,4-dihydro-2H-pyrrole

3-(7-cyclohexa-1,5-dien-1-ylheptyl)-5-(2-ethylpentyl)-3,4-dihydro-2H-pyrrole (PubChem CID 129215631) has the molecular formula C24H41N and a molecular weight of 343.60 g/mol. Its IUPAC name is 3-(7-cyclohexa-1,5-dien-1-ylheptyl)-5-(2-ethylpentyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name3-(7-cyclohexa-1,5-dien-1-ylheptyl)-5-(2-ethylpentyl)-3,4-dihydro-2H-pyrrole
PubChem CID129215631
Molecular FormulaC24H41N
Molecular Weight343.60 g/mol
Exact Mass343.32
IUPAC Name3-(7-cyclohexa-1,5-dien-1-ylheptyl)-5-(2-ethylpentyl)-3,4-dihydro-2H-pyrrole
SMILESCCCC(CC)CC1=NCC(CCCCCCCC2=CCCC=C2)C1
InChIInChI=1S/C24H41N/c1-3-13-21(4-2)18-24-19-23(20-25-24)17-10-7-5-6-9-14-22-15-11-8-12-16-22/h11,15-16,21,23H,3-10,12-14,17-20H2,1-2H3
InChIKeyJILHRMXKVPOVCO-UHFFFAOYSA-N
XLogP7.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.60
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-cyclohexa-1,5-dien-1-ylheptyl)-5-(2-ethylpentyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 3-(7-cyclohexa-1,5-dien-1-ylheptyl)-5-(2-ethylpentyl)-3,4-dihydro-2H-pyrrole (CID 129215631) is 3-(7-cyclohexa-1,5-dien-1-ylheptyl)-5-(2-ethylpentyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 3-(7-cyclohexa-1,5-dien-1-ylheptyl)-5-(2-ethylpentyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 3-(7-cyclohexa-1,5-dien-1-ylheptyl)-5-(2-ethylpentyl)-3,4-dihydro-2H-pyrrole is CCCC(CC)CC1=NCC(CCCCCCCC2=CCCC=C2)C1.
What is the InChIKey of 3-(7-cyclohexa-1,5-dien-1-ylheptyl)-5-(2-ethylpentyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is JILHRMXKVPOVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N/c1-3-13-21(4-2)18-24-19-23(20-25-24)17-10-7-5-6-9-14-22-15-11-8-12-16-22/h11,15-16,21,23H,3-10,12-14,17-20H2,1-2H3.
What are the key properties of 3-(7-cyclohexa-1,5-dien-1-ylheptyl)-5-(2-ethylpentyl)-3,4-dihydro-2H-pyrrole?
3-(7-cyclohexa-1,5-dien-1-ylheptyl)-5-(2-ethylpentyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 343.60 g/mol, XLogP of 7.67, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cyclohexa-1,5-dien-1-ylheptyl)-5-(2-ethylpentyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 129215631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).