1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium

C27H32N2O+2 — CID 7047108

IUPAC1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium
SMILESC(=Cc1ccccc1)C[NH+]1CC[NH+](Cc2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C27H30N2O/c1-3-8-24(9-4-1)12-7-17-28-18-20-29(21-19-28)22-25-13-15-27(16-14-25)30-23-26-10-5-2-6-11-26/h1-16H,17-23H2/p+2
InChIKeyANMCKKHPKMNDQU-UHFFFAOYSA-P
MW400.57 g/mol
LogP2.26
Rot. Bonds8

About 1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium

1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium (PubChem CID 7047108) has the molecular formula C27H32N2O+2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium
PubChem CID7047108
Molecular FormulaC27H32N2O+2
Molecular Weight400.57 g/mol
Exact Mass400.25
IUPAC Name1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium
SMILESC(=Cc1ccccc1)C[NH+]1CC[NH+](Cc2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C27H30N2O/c1-3-8-24(9-4-1)12-7-17-28-18-20-29(21-19-28)22-25-13-15-27(16-14-25)30-23-26-10-5-2-6-11-26/h1-16H,17-23H2/p+2
InChIKeyANMCKKHPKMNDQU-UHFFFAOYSA-P
XLogP2.26
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943042
1-[(3,4-difluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium
CID 7047463
2-methoxy-5-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol
CID 7439541
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
1,3-bis(phenylmethoxy)-5-[2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 53395274
(E)-5-phenyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pent-4-enoic acid
CID 68653712
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
1-ethyl-4-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine-1,4-diium
CID 7484376
(4-methylpiperidin-1-yl)-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
CID 6963042
4-nitro-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenolate
CID 7444276
N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7279485
4-[(3-phenylmethoxyphenyl)methyl]morpholin-4-ium
CID 7315778

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium?
The IUPAC name of 1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium (CID 7047108) is 1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium.
What is the SMILES notation for 1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium?
The canonical SMILES for 1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium is C(=Cc1ccccc1)C[NH+]1CC[NH+](Cc2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium?
The InChIKey is ANMCKKHPKMNDQU-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H30N2O/c1-3-8-24(9-4-1)12-7-17-28-18-20-29(21-19-28)22-25-13-15-27(16-14-25)30-23-26-10-5-2-6-11-26/h1-16H,17-23H2/p+2.
What are the key properties of 1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium?
1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium has a molecular weight of 400.57 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenylmethoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine-1,4-diium is sourced from PubChem (CID 7047108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).