1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium

C21H29N3O4+2 — CID 4755043

IUPAC1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cc(C[NH+]2CC[NH+](Cc3ccc(C)cc3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H27N3O4/c1-16-4-6-17(7-5-16)14-22-8-10-23(11-9-22)15-18-12-20(27-2)21(28-3)13-19(18)24(25)26/h4-7,12-13H,8-11,14-15H2,1-3H3/p+2
InChIKeyJZRHAPUVZGGWOG-UHFFFAOYSA-P
MW387.48 g/mol
LogP0.40
Rot. Bonds7

About 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium

1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium (PubChem CID 4755043) has the molecular formula C21H29N3O4+2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
PubChem CID4755043
Molecular FormulaC21H29N3O4+2
Molecular Weight387.48 g/mol
Exact Mass387.21
IUPAC Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cc(C[NH+]2CC[NH+](Cc3ccc(C)cc3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H27N3O4/c1-16-4-6-17(7-5-16)14-22-8-10-23(11-9-22)15-18-12-20(27-2)21(28-3)13-19(18)24(25)26/h4-7,12-13H,8-11,14-15H2,1-3H3/p+2
InChIKeyJZRHAPUVZGGWOG-UHFFFAOYSA-P
XLogP0.40
TPSA70.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 7446430
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6975714
1-[(4-methoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755149
1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4172100
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate
CID 7446438
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4752528
1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755433
(4aR,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium
CID 11904817
4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate
CID 7439306
1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium
CID 7439806
1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334360
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium (CID 4755043) is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium is COc1cc(C[NH+]2CC[NH+](Cc3ccc(C)cc3)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium?
The InChIKey is JZRHAPUVZGGWOG-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H27N3O4/c1-16-4-6-17(7-5-16)14-22-8-10-23(11-9-22)15-18-12-20(27-2)21(28-3)13-19(18)24(25)26/h4-7,12-13H,8-11,14-15H2,1-3H3/p+2.
What are the key properties of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium?
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium has a molecular weight of 387.48 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 4755043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).