1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole

C19H35N — CID 123587860

IUPAC1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole
SMILESC=C1C=C(CCCC(C)C)N(CCCCCC(C)C)C1
InChIInChI=1S/C19H35N/c1-16(2)10-7-6-8-13-20-15-18(5)14-19(20)12-9-11-17(3)4/h14,16-17H,5-13,15H2,1-4H3
InChIKeyYIBDAHPFUORMTL-UHFFFAOYSA-N
MW277.50 g/mol
LogP5.78
Rot. Bonds10

About 1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole

1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole (PubChem CID 123587860) has the molecular formula C19H35N and a molecular weight of 277.50 g/mol. Its IUPAC name is 1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole.

Molecular Properties

Compound Name1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole
PubChem CID123587860
Molecular FormulaC19H35N
Molecular Weight277.50 g/mol
Exact Mass277.28
IUPAC Name1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole
SMILESC=C1C=C(CCCC(C)C)N(CCCCCC(C)C)C1
InChIInChI=1S/C19H35N/c1-16(2)10-7-6-8-13-20-15-18(5)14-19(20)12-9-11-17(3)4/h14,16-17H,5-13,15H2,1-4H3
InChIKeyYIBDAHPFUORMTL-UHFFFAOYSA-N
XLogP5.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.50
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole?
The IUPAC name of 1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole (CID 123587860) is 1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole.
What is the SMILES notation for 1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole?
The canonical SMILES for 1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole is C=C1C=C(CCCC(C)C)N(CCCCCC(C)C)C1.
What is the InChIKey of 1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole?
The InChIKey is YIBDAHPFUORMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N/c1-16(2)10-7-6-8-13-20-15-18(5)14-19(20)12-9-11-17(3)4/h14,16-17H,5-13,15H2,1-4H3.
What are the key properties of 1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole?
1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole has a molecular weight of 277.50 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptyl)-3-methylidene-5-(4-methylpentyl)-2H-pyrrole is sourced from PubChem (CID 123587860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).