chlorozinc(1+);2-(3,4-dimethoxybenzene-2-id-1-yl)-N,N-dimethylethanamine

C12H18ClNO2Zn — CID 57407644

IUPACchlorozinc(1+);2-(3,4-dimethoxybenzene-2-id-1-yl)-N,N-dimethylethanamine
SMILESCOc1[c-]c(CCN(C)C)ccc1OC.Cl[Zn+]
InChIInChI=1S/C12H18NO2.ClH.Zn/c1-13(2)8-7-10-5-6-11(14-3)12(9-10)15-4;;/h5-6H,7-8H2,1-4H3;1H;/q-1;;+2/p-1
InChIKeyMQXCSSLVEBUEKM-UHFFFAOYSA-M
MW309.12 g/mol
LogP2.30
Rot. Bonds5

About chlorozinc(1+);2-(3,4-dimethoxybenzene-2-id-1-yl)-N,N-dimethylethanamine

chlorozinc(1+);2-(3,4-dimethoxybenzene-2-id-1-yl)-N,N-dimethylethanamine (PubChem CID 57407644) has the molecular formula C12H18ClNO2Zn and a molecular weight of 309.12 g/mol. Its IUPAC name is chlorozinc(1+);2-(3,4-dimethoxybenzene-2-id-1-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Namechlorozinc(1+);2-(3,4-dimethoxybenzene-2-id-1-yl)-N,N-dimethylethanamine
PubChem CID57407644
Molecular FormulaC12H18ClNO2Zn
Molecular Weight309.12 g/mol
Exact Mass307.03
IUPAC Namechlorozinc(1+);2-(3,4-dimethoxybenzene-2-id-1-yl)-N,N-dimethylethanamine
SMILESCOc1[c-]c(CCN(C)C)ccc1OC.Cl[Zn+]
InChIInChI=1S/C12H18NO2.ClH.Zn/c1-13(2)8-7-10-5-6-11(14-3)12(9-10)15-4;;/h5-6H,7-8H2,1-4H3;1H;/q-1;;+2/p-1
InChIKeyMQXCSSLVEBUEKM-UHFFFAOYSA-M
XLogP2.30
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chlorozinc(1+);2-(3,4-dimethoxybenzene-2-id-1-yl)-N,N-dimethylethanamine?
The IUPAC name of chlorozinc(1+);2-(3,4-dimethoxybenzene-2-id-1-yl)-N,N-dimethylethanamine (CID 57407644) is chlorozinc(1+);2-(3,4-dimethoxybenzene-2-id-1-yl)-N,N-dimethylethanamine.
What is the SMILES notation for chlorozinc(1+);2-(3,4-dimethoxybenzene-2-id-1-yl)-N,N-dimethylethanamine?
The canonical SMILES for chlorozinc(1+);2-(3,4-dimethoxybenzene-2-id-1-yl)-N,N-dimethylethanamine is COc1[c-]c(CCN(C)C)ccc1OC.Cl[Zn+].
What is the InChIKey of chlorozinc(1+);2-(3,4-dimethoxybenzene-2-id-1-yl)-N,N-dimethylethanamine?
The InChIKey is MQXCSSLVEBUEKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18NO2.ClH.Zn/c1-13(2)8-7-10-5-6-11(14-3)12(9-10)15-4;;/h5-6H,7-8H2,1-4H3;1H;/q-1;;+2/p-1.
What are the key properties of chlorozinc(1+);2-(3,4-dimethoxybenzene-2-id-1-yl)-N,N-dimethylethanamine?
chlorozinc(1+);2-(3,4-dimethoxybenzene-2-id-1-yl)-N,N-dimethylethanamine has a molecular weight of 309.12 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chlorozinc(1+);2-(3,4-dimethoxybenzene-2-id-1-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 57407644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).