tris(N,N-diethyl-3-methylbenzene-4-id-1-amine);methane;zinc;hydrochloride

C34H53ClN3Zn-3 — CID 87082532

IUPACtris(N,N-diethyl-3-methylbenzene-4-id-1-amine);methane;zinc;hydrochloride
SMILESC.CCN(CC)c1cc[c-]c(C)c1.CCN(CC)c1cc[c-]c(C)c1.CCN(CC)c1cc[c-]c(C)c1.Cl.[Zn]
InChIInChI=1S/3C11H16N.CH4.ClH.Zn/c3*1-4-12(5-2)11-8-6-7-10(3)9-11;;;/h3*6,8-9H,4-5H2,1-3H3;1H4;1H;/q3*-1;;;
InChIKeyOURWLCOZXCQWRS-UHFFFAOYSA-N
MW604.66 g/mol
LogP8.98
Rot. Bonds9

About tris(N,N-diethyl-3-methylbenzene-4-id-1-amine);methane;zinc;hydrochloride

tris(N,N-diethyl-3-methylbenzene-4-id-1-amine);methane;zinc;hydrochloride (PubChem CID 87082532) has the molecular formula C34H53ClN3Zn-3 and a molecular weight of 604.66 g/mol. Its IUPAC name is tris(N,N-diethyl-3-methylbenzene-4-id-1-amine);methane;zinc;hydrochloride.

Molecular Properties

Compound Nametris(N,N-diethyl-3-methylbenzene-4-id-1-amine);methane;zinc;hydrochloride
PubChem CID87082532
Molecular FormulaC34H53ClN3Zn-3
Molecular Weight604.66 g/mol
Exact Mass602.32
IUPAC Nametris(N,N-diethyl-3-methylbenzene-4-id-1-amine);methane;zinc;hydrochloride
SMILESC.CCN(CC)c1cc[c-]c(C)c1.CCN(CC)c1cc[c-]c(C)c1.CCN(CC)c1cc[c-]c(C)c1.Cl.[Zn]
InChIInChI=1S/3C11H16N.CH4.ClH.Zn/c3*1-4-12(5-2)11-8-6-7-10(3)9-11;;;/h3*6,8-9H,4-5H2,1-3H3;1H4;1H;/q3*-1;;;
InChIKeyOURWLCOZXCQWRS-UHFFFAOYSA-N
XLogP8.98
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 58.98
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 tris(N,N-diethyl-3-methylbenzene-4-id-1-amine);methane;zinc;hydrochloride?
The IUPAC name of tris(N,N-diethyl-3-methylbenzene-4-id-1-amine);methane;zinc;hydrochloride (CID 87082532) is tris(N,N-diethyl-3-methylbenzene-4-id-1-amine);methane;zinc;hydrochloride.
What is the SMILES notation for tris(N,N-diethyl-3-methylbenzene-4-id-1-amine);methane;zinc;hydrochloride?
The canonical SMILES for tris(N,N-diethyl-3-methylbenzene-4-id-1-amine);methane;zinc;hydrochloride is C.CCN(CC)c1cc[c-]c(C)c1.CCN(CC)c1cc[c-]c(C)c1.CCN(CC)c1cc[c-]c(C)c1.Cl.[Zn].
What is the InChIKey of tris(N,N-diethyl-3-methylbenzene-4-id-1-amine);methane;zinc;hydrochloride?
The InChIKey is OURWLCOZXCQWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H16N.CH4.ClH.Zn/c3*1-4-12(5-2)11-8-6-7-10(3)9-11;;;/h3*6,8-9H,4-5H2,1-3H3;1H4;1H;/q3*-1;;;.
What are the key properties of tris(N,N-diethyl-3-methylbenzene-4-id-1-amine);methane;zinc;hydrochloride?
tris(N,N-diethyl-3-methylbenzene-4-id-1-amine);methane;zinc;hydrochloride has a molecular weight of 604.66 g/mol, XLogP of 8.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,N-diethyl-3-methylbenzene-4-id-1-amine);methane;zinc;hydrochloride is sourced from PubChem (CID 87082532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).