1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium

C17H30N2O3+2 — CID 4744187

IUPAC1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cc(C[NH+]2CC[NH+](C(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C17H28N2O3/c1-13(2)19-8-6-18(7-9-19)12-14-10-15(20-3)17(22-5)16(11-14)21-4/h10-11,13H,6-9,12H2,1-5H3/p+2
InChIKeyVSSNDYMBRHYPKO-UHFFFAOYSA-P
MW310.44 g/mol
LogP-0.60
Rot. Bonds6

About 1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium

1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 4744187) has the molecular formula C17H30N2O3+2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID4744187
Molecular FormulaC17H30N2O3+2
Molecular Weight310.44 g/mol
Exact Mass310.22
IUPAC Name1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cc(C[NH+]2CC[NH+](C(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C17H28N2O3/c1-13(2)19-8-6-18(7-9-19)12-14-10-15(20-3)17(22-5)16(11-14)21-4/h10-11,13H,6-9,12H2,1-5H3/p+2
InChIKeyVSSNDYMBRHYPKO-UHFFFAOYSA-P
XLogP-0.60
TPSA36.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dimethoxy-4-[(4-propan-2-ylpiperazine-1,4-diium-1-yl)methyl]phenol
CID 4743097
1-propan-2-yl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine-1,4-diium
CID 3313140
1-[(4-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755067
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
1-[(3-bromophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755004
1-[(2,4-dimethylphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4748229
1-[(2-fluorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6974802
1-[(1R,2S)-2-methylcyclohexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6969727
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6982174
ethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444750
pyrrolidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
CID 6981341
1-[(4-bromophenyl)methyl]-4-propan-2-ylpiperazine-1,4-diium
CID 7478090

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium (CID 4744187) is 1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium is COc1cc(C[NH+]2CC[NH+](C(C)C)CC2)cc(OC)c1OC.
What is the InChIKey of 1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is VSSNDYMBRHYPKO-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H28N2O3/c1-13(2)19-8-6-18(7-9-19)12-14-10-15(20-3)17(22-5)16(11-14)21-4/h10-11,13H,6-9,12H2,1-5H3/p+2.
What are the key properties of 1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 310.44 g/mol, XLogP of -0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 4744187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).