1-[4-[(4E)-4-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-4-methylpiperazine

C22H30N2 — CID 137382270

IUPAC1-[4-[(4E)-4-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-4-methylpiperazine
SMILESC=C/C=C(C=C)\C=C1\C=CC(CCC(=C)N2CCN(C)CC2)=CC1
InChIInChI=1S/C22H30N2/c1-5-7-20(6-2)18-22-12-10-21(11-13-22)9-8-19(3)24-16-14-23(4)15-17-24/h5-7,10-12,18H,1-3,8-9,13-17H2,4H3/b20-7-,22-18-
InChIKeyUSBUQYRPFGDNDG-BCMYSVKQSA-N
MW322.50 g/mol
LogP4.64
Rot. Bonds7

About 1-[4-[(4E)-4-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-4-methylpiperazine

1-[4-[(4E)-4-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-4-methylpiperazine (PubChem CID 137382270) has the molecular formula C22H30N2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 1-[4-[(4E)-4-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-[(4E)-4-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-4-methylpiperazine
PubChem CID137382270
Molecular FormulaC22H30N2
Molecular Weight322.50 g/mol
Exact Mass322.24
IUPAC Name1-[4-[(4E)-4-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-4-methylpiperazine
SMILESC=C/C=C(C=C)\C=C1\C=CC(CCC(=C)N2CCN(C)CC2)=CC1
InChIInChI=1S/C22H30N2/c1-5-7-20(6-2)18-22-12-10-21(11-13-22)9-8-19(3)24-16-14-23(4)15-17-24/h5-7,10-12,18H,1-3,8-9,13-17H2,4H3/b20-7-,22-18-
InChIKeyUSBUQYRPFGDNDG-BCMYSVKQSA-N
XLogP4.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 54.64
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 1-[4-[(4E)-4-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-4-methylpiperazine?
The IUPAC name of 1-[4-[(4E)-4-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-4-methylpiperazine (CID 137382270) is 1-[4-[(4E)-4-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-[(4E)-4-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-4-methylpiperazine?
The canonical SMILES for 1-[4-[(4E)-4-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-4-methylpiperazine is C=C/C=C(C=C)\C=C1\C=CC(CCC(=C)N2CCN(C)CC2)=CC1.
What is the InChIKey of 1-[4-[(4E)-4-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-4-methylpiperazine?
The InChIKey is USBUQYRPFGDNDG-BCMYSVKQSA-N. The full InChI is InChI=1S/C22H30N2/c1-5-7-20(6-2)18-22-12-10-21(11-13-22)9-8-19(3)24-16-14-23(4)15-17-24/h5-7,10-12,18H,1-3,8-9,13-17H2,4H3/b20-7-,22-18-.
What are the key properties of 1-[4-[(4E)-4-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-4-methylpiperazine?
1-[4-[(4E)-4-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-4-methylpiperazine has a molecular weight of 322.50 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4E)-4-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-4-methylpiperazine is sourced from PubChem (CID 137382270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).