1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium

C19H30N2O+2 — CID 6945654

IUPAC1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cccc(C[NH+]2CC[NH+](C[C@@H]3CC=CCC3)CC2)c1
InChIInChI=1S/C19H28N2O/c1-22-19-9-5-8-18(14-19)16-21-12-10-20(11-13-21)15-17-6-3-2-4-7-17/h2-3,5,8-9,14,17H,4,6-7,10-13,15-16H2,1H3/p+2/t17-/m1/s1
InChIKeyIUBBRIYVAISNSG-QGZVFWFLSA-P
MW302.46 g/mol
LogP0.33
Rot. Bonds5

About 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium

1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 6945654) has the molecular formula C19H30N2O+2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID6945654
Molecular FormulaC19H30N2O+2
Molecular Weight302.46 g/mol
Exact Mass302.23
IUPAC Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cccc(C[NH+]2CC[NH+](C[C@@H]3CC=CCC3)CC2)c1
InChIInChI=1S/C19H28N2O/c1-22-19-9-5-8-18(14-19)16-21-12-10-20(11-13-21)15-17-6-3-2-4-7-17/h2-3,5,8-9,14,17H,4,6-7,10-13,15-16H2,1H3/p+2/t17-/m1/s1
InChIKeyIUBBRIYVAISNSG-QGZVFWFLSA-P
XLogP0.33
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium with MolForge

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Related Compounds

1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6945656
1-benzyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
CID 7320074
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6982174
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 6939773
1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7439611
1-[(4-chlorophenyl)methyl]-4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazine-1,4-diium
CID 7108996
1-(cyclohex-3-en-1-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 4156055
1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium
CID 4743047
benzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium
CID 4517287
1-(cyclopent-3-en-1-ylmethoxymethyl)-3-methoxybenzene
CID 141398507
N-benzyl-N-ethyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7279394
N-cyclopentyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6952865

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium (CID 6945654) is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium is COc1cccc(C[NH+]2CC[NH+](C[C@@H]3CC=CCC3)CC2)c1.
What is the InChIKey of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is IUBBRIYVAISNSG-QGZVFWFLSA-P. The full InChI is InChI=1S/C19H28N2O/c1-22-19-9-5-8-18(14-19)16-21-12-10-20(11-13-21)15-17-6-3-2-4-7-17/h2-3,5,8-9,14,17H,4,6-7,10-13,15-16H2,1H3/p+2/t17-/m1/s1.
What are the key properties of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium?
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 302.46 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 6945654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).