2-methylbutane;2-methyl-3-[(1E,3Z)-1-(6-methyl-3-pyridinyl)penta-1,3-dien-3-yl]pyridine

C22H30N2 — CID 143384987

IUPAC2-methylbutane;2-methyl-3-[(1E,3Z)-1-(6-methyl-3-pyridinyl)penta-1,3-dien-3-yl]pyridine
SMILESC/C=C(/C=C/c1ccc(C)nc1)c1cccnc1C.CCC(C)C
InChIInChI=1S/C17H18N2.C5H12/c1-4-16(17-6-5-11-18-14(17)3)10-9-15-8-7-13(2)19-12-15;1-4-5(2)3/h4-12H,1-3H3;5H,4H2,1-3H3/b10-9+,16-4-;
InChIKeyBLCKNFPBVCAENB-CQPNZNNLSA-N
MW322.50 g/mol
LogP6.26
Rot. Bonds4

About 2-methylbutane;2-methyl-3-[(1E,3Z)-1-(6-methyl-3-pyridinyl)penta-1,3-dien-3-yl]pyridine

2-methylbutane;2-methyl-3-[(1E,3Z)-1-(6-methyl-3-pyridinyl)penta-1,3-dien-3-yl]pyridine (PubChem CID 143384987) has the molecular formula C22H30N2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 2-methylbutane;2-methyl-3-[(1E,3Z)-1-(6-methyl-3-pyridinyl)penta-1,3-dien-3-yl]pyridine.

Molecular Properties

Compound Name2-methylbutane;2-methyl-3-[(1E,3Z)-1-(6-methyl-3-pyridinyl)penta-1,3-dien-3-yl]pyridine
PubChem CID143384987
Molecular FormulaC22H30N2
Molecular Weight322.50 g/mol
Exact Mass322.24
IUPAC Name2-methylbutane;2-methyl-3-[(1E,3Z)-1-(6-methyl-3-pyridinyl)penta-1,3-dien-3-yl]pyridine
SMILESC/C=C(/C=C/c1ccc(C)nc1)c1cccnc1C.CCC(C)C
InChIInChI=1S/C17H18N2.C5H12/c1-4-16(17-6-5-11-18-14(17)3)10-9-15-8-7-13(2)19-12-15;1-4-5(2)3/h4-12H,1-3H3;5H,4H2,1-3H3/b10-9+,16-4-;
InChIKeyBLCKNFPBVCAENB-CQPNZNNLSA-N
XLogP6.26
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylbutane;2-methyl-3-[(1E,3Z)-1-(6-methyl-3-pyridinyl)penta-1,3-dien-3-yl]pyridine 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 2-methylbutane;2-methyl-3-[(1E,3Z)-1-(6-methyl-3-pyridinyl)penta-1,3-dien-3-yl]pyridine?
The IUPAC name of 2-methylbutane;2-methyl-3-[(1E,3Z)-1-(6-methyl-3-pyridinyl)penta-1,3-dien-3-yl]pyridine (CID 143384987) is 2-methylbutane;2-methyl-3-[(1E,3Z)-1-(6-methyl-3-pyridinyl)penta-1,3-dien-3-yl]pyridine.
What is the SMILES notation for 2-methylbutane;2-methyl-3-[(1E,3Z)-1-(6-methyl-3-pyridinyl)penta-1,3-dien-3-yl]pyridine?
The canonical SMILES for 2-methylbutane;2-methyl-3-[(1E,3Z)-1-(6-methyl-3-pyridinyl)penta-1,3-dien-3-yl]pyridine is C/C=C(/C=C/c1ccc(C)nc1)c1cccnc1C.CCC(C)C.
What is the InChIKey of 2-methylbutane;2-methyl-3-[(1E,3Z)-1-(6-methyl-3-pyridinyl)penta-1,3-dien-3-yl]pyridine?
The InChIKey is BLCKNFPBVCAENB-CQPNZNNLSA-N. The full InChI is InChI=1S/C17H18N2.C5H12/c1-4-16(17-6-5-11-18-14(17)3)10-9-15-8-7-13(2)19-12-15;1-4-5(2)3/h4-12H,1-3H3;5H,4H2,1-3H3/b10-9+,16-4-;.
What are the key properties of 2-methylbutane;2-methyl-3-[(1E,3Z)-1-(6-methyl-3-pyridinyl)penta-1,3-dien-3-yl]pyridine?
2-methylbutane;2-methyl-3-[(1E,3Z)-1-(6-methyl-3-pyridinyl)penta-1,3-dien-3-yl]pyridine has a molecular weight of 322.50 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane;2-methyl-3-[(1E,3Z)-1-(6-methyl-3-pyridinyl)penta-1,3-dien-3-yl]pyridine is sourced from PubChem (CID 143384987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).