bis(4-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide);sulfuric acid

C26H42N8O6S — CID 3043161

IUPACbis(4-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide);sulfuric acid
SMILESO=S(=O)(O)O.[H]/N=C(\N)N1CCN(Cc2cccc(OC)c2)CC1.[H]/N=C(\N)N1CCN(Cc2cccc(OC)c2)CC1
InChIInChI=1S/2C13H20N4O.H2O4S/c2*1-18-12-4-2-3-11(9-12)10-16-5-7-17(8-6-16)13(14)15;1-5(2,3)4/h2*2-4,9H,5-8,10H2,1H3,(H3,14,15);(H2,1,2,3,4)
InChIKeyRXZPMGMKDNMMQI-UHFFFAOYSA-N
MW594.74 g/mol
LogP0.76
Rot. Bonds6

About bis(4-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide);sulfuric acid

bis(4-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide);sulfuric acid (PubChem CID 3043161) has the molecular formula C26H42N8O6S and a molecular weight of 594.74 g/mol. Its IUPAC name is bis(4-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide);sulfuric acid.

Molecular Properties

Compound Namebis(4-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide);sulfuric acid
PubChem CID3043161
Molecular FormulaC26H42N8O6S
Molecular Weight594.74 g/mol
Exact Mass594.29
IUPAC Namebis(4-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide);sulfuric acid
SMILESO=S(=O)(O)O.[H]/N=C(\N)N1CCN(Cc2cccc(OC)c2)CC1.[H]/N=C(\N)N1CCN(Cc2cccc(OC)c2)CC1
InChIInChI=1S/2C13H20N4O.H2O4S/c2*1-18-12-4-2-3-11(9-12)10-16-5-7-17(8-6-16)13(14)15;1-5(2,3)4/h2*2-4,9H,5-8,10H2,1H3,(H3,14,15);(H2,1,2,3,4)
InChIKeyRXZPMGMKDNMMQI-UHFFFAOYSA-N
XLogP0.76
TPSA205.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 50.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 3043164
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289450
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
(4-ethylpiperazin-1-yl)-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 795804
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
1-[(4-ethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 2168286
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 137319056

Frequently Asked Questions

What is the IUPAC name of bis(4-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide);sulfuric acid?
The IUPAC name of bis(4-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide);sulfuric acid (CID 3043161) is bis(4-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide);sulfuric acid.
What is the SMILES notation for bis(4-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide);sulfuric acid?
The canonical SMILES for bis(4-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide);sulfuric acid is O=S(=O)(O)O.[H]/N=C(\N)N1CCN(Cc2cccc(OC)c2)CC1.[H]/N=C(\N)N1CCN(Cc2cccc(OC)c2)CC1.
What is the InChIKey of bis(4-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide);sulfuric acid?
The InChIKey is RXZPMGMKDNMMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H20N4O.H2O4S/c2*1-18-12-4-2-3-11(9-12)10-16-5-7-17(8-6-16)13(14)15;1-5(2,3)4/h2*2-4,9H,5-8,10H2,1H3,(H3,14,15);(H2,1,2,3,4).
What are the key properties of bis(4-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide);sulfuric acid?
bis(4-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide);sulfuric acid has a molecular weight of 594.74 g/mol, XLogP of 0.76, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide);sulfuric acid is sourced from PubChem (CID 3043161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).