ethane;2-[4-methyl-1-[(3Z,7Z)-4-methyl-2,5,6-trimethylidenedeca-3,7,9-trienyl]piperidin-4-yl]acetonitrile

C24H36N2 — CID 145394580

IUPACethane;2-[4-methyl-1-[(3Z,7Z)-4-methyl-2,5,6-trimethylidenedeca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
SMILESC=C/C=C\C(=C)C(=C)/C(C)=C\C(=C)CN1CCC(C)(CC#N)CC1.CC
InChIInChI=1S/C22H30N2.C2H6/c1-7-8-9-19(3)21(5)20(4)16-18(2)17-24-14-11-22(6,10-13-23)12-15-24;1-2/h7-9,16H,1-3,5,10-12,14-15,17H2,4,6H3;1-2H3/b9-8-,20-16-;
InChIKeyOTEQMHLQXCNGCY-YWXRJTSFSA-N
MW352.57 g/mol
LogP6.39
Rot. Bonds8

About ethane;2-[4-methyl-1-[(3Z,7Z)-4-methyl-2,5,6-trimethylidenedeca-3,7,9-trienyl]piperidin-4-yl]acetonitrile

ethane;2-[4-methyl-1-[(3Z,7Z)-4-methyl-2,5,6-trimethylidenedeca-3,7,9-trienyl]piperidin-4-yl]acetonitrile (PubChem CID 145394580) has the molecular formula C24H36N2 and a molecular weight of 352.57 g/mol. Its IUPAC name is ethane;2-[4-methyl-1-[(3Z,7Z)-4-methyl-2,5,6-trimethylidenedeca-3,7,9-trienyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Nameethane;2-[4-methyl-1-[(3Z,7Z)-4-methyl-2,5,6-trimethylidenedeca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
PubChem CID145394580
Molecular FormulaC24H36N2
Molecular Weight352.57 g/mol
Exact Mass352.29
IUPAC Nameethane;2-[4-methyl-1-[(3Z,7Z)-4-methyl-2,5,6-trimethylidenedeca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
SMILESC=C/C=C\C(=C)C(=C)/C(C)=C\C(=C)CN1CCC(C)(CC#N)CC1.CC
InChIInChI=1S/C22H30N2.C2H6/c1-7-8-9-19(3)21(5)20(4)16-18(2)17-24-14-11-22(6,10-13-23)12-15-24;1-2/h7-9,16H,1-3,5,10-12,14-15,17H2,4,6H3;1-2H3/b9-8-,20-16-;
InChIKeyOTEQMHLQXCNGCY-YWXRJTSFSA-N
XLogP6.39
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.57
LogP ≤ 56.39
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 ethane;2-[4-methyl-1-[(3Z,7Z)-4-methyl-2,5,6-trimethylidenedeca-3,7,9-trienyl]piperidin-4-yl]acetonitrile?
The IUPAC name of ethane;2-[4-methyl-1-[(3Z,7Z)-4-methyl-2,5,6-trimethylidenedeca-3,7,9-trienyl]piperidin-4-yl]acetonitrile (CID 145394580) is ethane;2-[4-methyl-1-[(3Z,7Z)-4-methyl-2,5,6-trimethylidenedeca-3,7,9-trienyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for ethane;2-[4-methyl-1-[(3Z,7Z)-4-methyl-2,5,6-trimethylidenedeca-3,7,9-trienyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for ethane;2-[4-methyl-1-[(3Z,7Z)-4-methyl-2,5,6-trimethylidenedeca-3,7,9-trienyl]piperidin-4-yl]acetonitrile is C=C/C=C\C(=C)C(=C)/C(C)=C\C(=C)CN1CCC(C)(CC#N)CC1.CC.
What is the InChIKey of ethane;2-[4-methyl-1-[(3Z,7Z)-4-methyl-2,5,6-trimethylidenedeca-3,7,9-trienyl]piperidin-4-yl]acetonitrile?
The InChIKey is OTEQMHLQXCNGCY-YWXRJTSFSA-N. The full InChI is InChI=1S/C22H30N2.C2H6/c1-7-8-9-19(3)21(5)20(4)16-18(2)17-24-14-11-22(6,10-13-23)12-15-24;1-2/h7-9,16H,1-3,5,10-12,14-15,17H2,4,6H3;1-2H3/b9-8-,20-16-;.
What are the key properties of ethane;2-[4-methyl-1-[(3Z,7Z)-4-methyl-2,5,6-trimethylidenedeca-3,7,9-trienyl]piperidin-4-yl]acetonitrile?
ethane;2-[4-methyl-1-[(3Z,7Z)-4-methyl-2,5,6-trimethylidenedeca-3,7,9-trienyl]piperidin-4-yl]acetonitrile has a molecular weight of 352.57 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-methyl-1-[(3Z,7Z)-4-methyl-2,5,6-trimethylidenedeca-3,7,9-trienyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).