zinc 2-[bis[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]amino]ethyl-[(4-methoxyphenyl)methyl]-dimethylazanium

C34H51N4O3Zn+3 — CID 163924123

IUPACzinc 2-[bis[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]amino]ethyl-[(4-methoxyphenyl)methyl]-dimethylazanium
SMILESCOc1ccc(CN(C)CCN(CCN(C)Cc2ccc(OC)cc2)CC[N+](C)(C)Cc2ccc(OC)cc2)cc1.[Zn+2]
InChIInChI=1S/C34H51N4O3.Zn/c1-35(26-29-8-14-32(39-5)15-9-29)20-22-37(23-21-36(2)27-30-10-16-33(40-6)17-11-30)24-25-38(3,4)28-31-12-18-34(41-7)19-13-31;/h8-19H,20-28H2,1-7H3;/q+1;+2
InChIKeyFITPLXSDPIJBCB-UHFFFAOYSA-N
MW629.20 g/mol
LogP4.85
Rot. Bonds18

About zinc 2-[bis[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]amino]ethyl-[(4-methoxyphenyl)methyl]-dimethylazanium

zinc 2-[bis[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]amino]ethyl-[(4-methoxyphenyl)methyl]-dimethylazanium (PubChem CID 163924123) has the molecular formula C34H51N4O3Zn+3 and a molecular weight of 629.20 g/mol. Its IUPAC name is zinc 2-[bis[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]amino]ethyl-[(4-methoxyphenyl)methyl]-dimethylazanium.

Molecular Properties

Compound Namezinc 2-[bis[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]amino]ethyl-[(4-methoxyphenyl)methyl]-dimethylazanium
PubChem CID163924123
Molecular FormulaC34H51N4O3Zn+3
Molecular Weight629.20 g/mol
Exact Mass627.32
IUPAC Namezinc 2-[bis[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]amino]ethyl-[(4-methoxyphenyl)methyl]-dimethylazanium
SMILESCOc1ccc(CN(C)CCN(CCN(C)Cc2ccc(OC)cc2)CC[N+](C)(C)Cc2ccc(OC)cc2)cc1.[Zn+2]
InChIInChI=1S/C34H51N4O3.Zn/c1-35(26-29-8-14-32(39-5)15-9-29)20-22-37(23-21-36(2)27-30-10-16-33(40-6)17-11-30)24-25-38(3,4)28-31-12-18-34(41-7)19-13-31;/h8-19H,20-28H2,1-7H3;/q+1;+2
InChIKeyFITPLXSDPIJBCB-UHFFFAOYSA-N
XLogP4.85
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.20
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 122609914
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417517
2-(bromomethyl)-2-ethyl-N-[(4-methoxyphenyl)methyl]-N-methylbutan-1-amine
CID 65003826
9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol
CID 105344151
2-[2-[(4-methoxyphenyl)methyl-methylamino]ethoxy]ethanol
CID 61417751
N'-ethyl-N-[(4-methoxyphenyl)methyl]-N-methyl-N'-phenylethane-1,2-diamine
CID 54566866
1,1-dideuterio-N,N-bis[(4-methoxyphenyl)methyl]methanamine
CID 166042056
N-[(4-methoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 134791729
4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide
CID 61420617
N'-(1-benzofuran-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 132523349
4-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]-1,3-thiazol-2-amine
CID 65483096
N'-(2-aminoethyl)-N'-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 62922412

Frequently Asked Questions

What is the IUPAC name of zinc 2-[bis[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]amino]ethyl-[(4-methoxyphenyl)methyl]-dimethylazanium?
The IUPAC name of zinc 2-[bis[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]amino]ethyl-[(4-methoxyphenyl)methyl]-dimethylazanium (CID 163924123) is zinc 2-[bis[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]amino]ethyl-[(4-methoxyphenyl)methyl]-dimethylazanium.
What is the SMILES notation for zinc 2-[bis[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]amino]ethyl-[(4-methoxyphenyl)methyl]-dimethylazanium?
The canonical SMILES for zinc 2-[bis[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]amino]ethyl-[(4-methoxyphenyl)methyl]-dimethylazanium is COc1ccc(CN(C)CCN(CCN(C)Cc2ccc(OC)cc2)CC[N+](C)(C)Cc2ccc(OC)cc2)cc1.[Zn+2].
What is the InChIKey of zinc 2-[bis[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]amino]ethyl-[(4-methoxyphenyl)methyl]-dimethylazanium?
The InChIKey is FITPLXSDPIJBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N4O3.Zn/c1-35(26-29-8-14-32(39-5)15-9-29)20-22-37(23-21-36(2)27-30-10-16-33(40-6)17-11-30)24-25-38(3,4)28-31-12-18-34(41-7)19-13-31;/h8-19H,20-28H2,1-7H3;/q+1;+2.
What are the key properties of zinc 2-[bis[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]amino]ethyl-[(4-methoxyphenyl)methyl]-dimethylazanium?
zinc 2-[bis[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]amino]ethyl-[(4-methoxyphenyl)methyl]-dimethylazanium has a molecular weight of 629.20 g/mol, XLogP of 4.85, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2-[bis[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]amino]ethyl-[(4-methoxyphenyl)methyl]-dimethylazanium is sourced from PubChem (CID 163924123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).