cyclohexane;tris((N,N-diethyl-N'-propan-2-ylcarbamimidoyl)-propan-2-ylazanide);yttrium(3+)

C39H84N9Y — CID 139128588

IUPACcyclohexane;tris((N,N-diethyl-N'-propan-2-ylcarbamimidoyl)-propan-2-ylazanide);yttrium(3+)
SMILESC1CCCCC1.CCN(CC)/C(=N\C(C)C)[N-]C(C)C.CCN(CC)/C(=N\C(C)C)[N-]C(C)C.CCN(CC)/C(=N\C(C)C)[N-]C(C)C.[Y+3]
InChIInChI=1S/3C11H24N3.C6H12.Y/c3*1-7-14(8-2)11(12-9(3)4)13-10(5)6;1-2-4-6-5-3-1;/h3*9-10H,7-8H2,1-6H3;1-6H2;/q3*-1;;+3
InChIKeyPGGZTNFCKMRJEV-UHFFFAOYSA-N
MW768.07 g/mol
LogP10.96
Rot. Bonds12

About cyclohexane;tris((N,N-diethyl-N'-propan-2-ylcarbamimidoyl)-propan-2-ylazanide);yttrium(3+)

cyclohexane;tris((N,N-diethyl-N'-propan-2-ylcarbamimidoyl)-propan-2-ylazanide);yttrium(3+) (PubChem CID 139128588) has the molecular formula C39H84N9Y and a molecular weight of 768.07 g/mol. Its IUPAC name is cyclohexane;tris((N,N-diethyl-N'-propan-2-ylcarbamimidoyl)-propan-2-ylazanide);yttrium(3+).

Molecular Properties

Compound Namecyclohexane;tris((N,N-diethyl-N'-propan-2-ylcarbamimidoyl)-propan-2-ylazanide);yttrium(3+)
PubChem CID139128588
Molecular FormulaC39H84N9Y
Molecular Weight768.07 g/mol
Exact Mass767.59
IUPAC Namecyclohexane;tris((N,N-diethyl-N'-propan-2-ylcarbamimidoyl)-propan-2-ylazanide);yttrium(3+)
SMILESC1CCCCC1.CCN(CC)/C(=N\C(C)C)[N-]C(C)C.CCN(CC)/C(=N\C(C)C)[N-]C(C)C.CCN(CC)/C(=N\C(C)C)[N-]C(C)C.[Y+3]
InChIInChI=1S/3C11H24N3.C6H12.Y/c3*1-7-14(8-2)11(12-9(3)4)13-10(5)6;1-2-4-6-5-3-1;/h3*9-10H,7-8H2,1-6H3;1-6H2;/q3*-1;;+3
InChIKeyPGGZTNFCKMRJEV-UHFFFAOYSA-N
XLogP10.96
TPSA89.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.07
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris(propan-2-yl-[N,N,N'-tri(propan-2-yl)carbamimidoyl]azanide);uranium(3+)
CID 139189136
1-ethyl-1-(2-ethylbutyl)-2-propan-2-ylguanidine
CID 62361905
1-ethyl-1,2,3-tri(propan-2-yl)guanidine
CID 118360288
2,3-di(propan-2-yl)-1,1-dipropylguanidine
CID 101420420
3-amino-1-ethyl-1-(2-ethylbutyl)-2-propan-2-ylguanidine
CID 104884798
3-amino-1-butyl-1-ethyl-2-propan-2-ylguanidine
CID 104883418
2-methyl-N-propan-2-ylbutanimidoyl fluoride
CID 134344210
2-methyl-N'-propan-2-ylbutanimidamide
CID 63717629
(2S)-N,N-diethyl-2-methylbutanamide
CID 158106259
sodium;diethylcarbamic acid;hydride
CID 174452447
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylbutyl)cyclohexane-1-carboxamide
CID 79470522
2-(cycloheptylamino)-N,N-diethylpropanamide
CID 43132181

Frequently Asked Questions

What is the IUPAC name of cyclohexane;tris((N,N-diethyl-N'-propan-2-ylcarbamimidoyl)-propan-2-ylazanide);yttrium(3+)?
The IUPAC name of cyclohexane;tris((N,N-diethyl-N'-propan-2-ylcarbamimidoyl)-propan-2-ylazanide);yttrium(3+) (CID 139128588) is cyclohexane;tris((N,N-diethyl-N'-propan-2-ylcarbamimidoyl)-propan-2-ylazanide);yttrium(3+).
What is the SMILES notation for cyclohexane;tris((N,N-diethyl-N'-propan-2-ylcarbamimidoyl)-propan-2-ylazanide);yttrium(3+)?
The canonical SMILES for cyclohexane;tris((N,N-diethyl-N'-propan-2-ylcarbamimidoyl)-propan-2-ylazanide);yttrium(3+) is C1CCCCC1.CCN(CC)/C(=N\C(C)C)[N-]C(C)C.CCN(CC)/C(=N\C(C)C)[N-]C(C)C.CCN(CC)/C(=N\C(C)C)[N-]C(C)C.[Y+3].
What is the InChIKey of cyclohexane;tris((N,N-diethyl-N'-propan-2-ylcarbamimidoyl)-propan-2-ylazanide);yttrium(3+)?
The InChIKey is PGGZTNFCKMRJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H24N3.C6H12.Y/c3*1-7-14(8-2)11(12-9(3)4)13-10(5)6;1-2-4-6-5-3-1;/h3*9-10H,7-8H2,1-6H3;1-6H2;/q3*-1;;+3.
What are the key properties of cyclohexane;tris((N,N-diethyl-N'-propan-2-ylcarbamimidoyl)-propan-2-ylazanide);yttrium(3+)?
cyclohexane;tris((N,N-diethyl-N'-propan-2-ylcarbamimidoyl)-propan-2-ylazanide);yttrium(3+) has a molecular weight of 768.07 g/mol, XLogP of 10.96, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;tris((N,N-diethyl-N'-propan-2-ylcarbamimidoyl)-propan-2-ylazanide);yttrium(3+) is sourced from PubChem (CID 139128588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).