2-[4-methyl-1-[(3Z,7Z)-2,5,6,9-tetramethylideneundeca-3,7-dienyl]piperidin-4-yl]acetonitrile

C23H32N2 — CID 145394388

IUPAC2-[4-methyl-1-[(3Z,7Z)-2,5,6,9-tetramethylideneundeca-3,7-dienyl]piperidin-4-yl]acetonitrile
SMILESC=C(/C=C\C(=C)C(=C)/C=C\C(=C)CN1CCC(C)(CC#N)CC1)CC
InChIInChI=1S/C23H32N2/c1-7-19(2)8-10-21(4)22(5)11-9-20(3)18-25-16-13-23(6,12-15-24)14-17-25/h8-11H,2-5,7,12-14,16-18H2,1,6H3/b10-8-,11-9-
InChIKeyWKHZQCCVBPQZIW-WGEIWTTOSA-N
MW336.52 g/mol
LogP5.75
Rot. Bonds9

About 2-[4-methyl-1-[(3Z,7Z)-2,5,6,9-tetramethylideneundeca-3,7-dienyl]piperidin-4-yl]acetonitrile

2-[4-methyl-1-[(3Z,7Z)-2,5,6,9-tetramethylideneundeca-3,7-dienyl]piperidin-4-yl]acetonitrile (PubChem CID 145394388) has the molecular formula C23H32N2 and a molecular weight of 336.52 g/mol. Its IUPAC name is 2-[4-methyl-1-[(3Z,7Z)-2,5,6,9-tetramethylideneundeca-3,7-dienyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-methyl-1-[(3Z,7Z)-2,5,6,9-tetramethylideneundeca-3,7-dienyl]piperidin-4-yl]acetonitrile
PubChem CID145394388
Molecular FormulaC23H32N2
Molecular Weight336.52 g/mol
Exact Mass336.26
IUPAC Name2-[4-methyl-1-[(3Z,7Z)-2,5,6,9-tetramethylideneundeca-3,7-dienyl]piperidin-4-yl]acetonitrile
SMILESC=C(/C=C\C(=C)C(=C)/C=C\C(=C)CN1CCC(C)(CC#N)CC1)CC
InChIInChI=1S/C23H32N2/c1-7-19(2)8-10-21(4)22(5)11-9-20(3)18-25-16-13-23(6,12-15-24)14-17-25/h8-11H,2-5,7,12-14,16-18H2,1,6H3/b10-8-,11-9-
InChIKeyWKHZQCCVBPQZIW-WGEIWTTOSA-N
XLogP5.75
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[(3Z,7Z)-2,5,6,9-tetramethylideneundeca-3,7-dienyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[4-methyl-1-[(3Z,7Z)-2,5,6,9-tetramethylideneundeca-3,7-dienyl]piperidin-4-yl]acetonitrile (CID 145394388) is 2-[4-methyl-1-[(3Z,7Z)-2,5,6,9-tetramethylideneundeca-3,7-dienyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-methyl-1-[(3Z,7Z)-2,5,6,9-tetramethylideneundeca-3,7-dienyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[4-methyl-1-[(3Z,7Z)-2,5,6,9-tetramethylideneundeca-3,7-dienyl]piperidin-4-yl]acetonitrile is C=C(/C=C\C(=C)C(=C)/C=C\C(=C)CN1CCC(C)(CC#N)CC1)CC.
What is the InChIKey of 2-[4-methyl-1-[(3Z,7Z)-2,5,6,9-tetramethylideneundeca-3,7-dienyl]piperidin-4-yl]acetonitrile?
The InChIKey is WKHZQCCVBPQZIW-WGEIWTTOSA-N. The full InChI is InChI=1S/C23H32N2/c1-7-19(2)8-10-21(4)22(5)11-9-20(3)18-25-16-13-23(6,12-15-24)14-17-25/h8-11H,2-5,7,12-14,16-18H2,1,6H3/b10-8-,11-9-.
What are the key properties of 2-[4-methyl-1-[(3Z,7Z)-2,5,6,9-tetramethylideneundeca-3,7-dienyl]piperidin-4-yl]acetonitrile?
2-[4-methyl-1-[(3Z,7Z)-2,5,6,9-tetramethylideneundeca-3,7-dienyl]piperidin-4-yl]acetonitrile has a molecular weight of 336.52 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-[(3Z,7Z)-2,5,6,9-tetramethylideneundeca-3,7-dienyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).