N-[4-[4-(4-methanidylcyclohexyl)cyclohexyl]cyclohexyl]oxypropan-2-imine;yttrium(3+)

C22H38NOY+2 — CID 21015059

IUPACN-[4-[4-(4-methanidylcyclohexyl)cyclohexyl]cyclohexyl]oxypropan-2-imine;yttrium(3+)
SMILES[CH2-]C1CCC(C2CCC(C3CCC(ON=C(C)C)CC3)CC2)CC1.[Y+3]
InChIInChI=1S/C22H38NO.Y/c1-16(2)23-24-22-14-12-21(13-15-22)20-10-8-19(9-11-20)18-6-4-17(3)5-7-18;/h17-22H,3-15H2,1-2H3;/q-1;+3
InChIKeyYDYHWDLAYDZQBW-UHFFFAOYSA-N
MW421.46 g/mol
LogP6.40
Rot. Bonds4

About N-[4-[4-(4-methanidylcyclohexyl)cyclohexyl]cyclohexyl]oxypropan-2-imine;yttrium(3+)

N-[4-[4-(4-methanidylcyclohexyl)cyclohexyl]cyclohexyl]oxypropan-2-imine;yttrium(3+) (PubChem CID 21015059) has the molecular formula C22H38NOY+2 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[4-[4-(4-methanidylcyclohexyl)cyclohexyl]cyclohexyl]oxypropan-2-imine;yttrium(3+).

Molecular Properties

Compound NameN-[4-[4-(4-methanidylcyclohexyl)cyclohexyl]cyclohexyl]oxypropan-2-imine;yttrium(3+)
PubChem CID21015059
Molecular FormulaC22H38NOY+2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC NameN-[4-[4-(4-methanidylcyclohexyl)cyclohexyl]cyclohexyl]oxypropan-2-imine;yttrium(3+)
SMILES[CH2-]C1CCC(C2CCC(C3CCC(ON=C(C)C)CC3)CC2)CC1.[Y+3]
InChIInChI=1S/C22H38NO.Y/c1-16(2)23-24-22-14-12-21(13-15-22)20-10-8-19(9-11-20)18-6-4-17(3)5-7-18;/h17-22H,3-15H2,1-2H3;/q-1;+3
InChIKeyYDYHWDLAYDZQBW-UHFFFAOYSA-N
XLogP6.40
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-methanidylcyclohexyl)cyclohexyl]cyclohexyl]oxypropan-2-imine;yttrium(3+)?
The IUPAC name of N-[4-[4-(4-methanidylcyclohexyl)cyclohexyl]cyclohexyl]oxypropan-2-imine;yttrium(3+) (CID 21015059) is N-[4-[4-(4-methanidylcyclohexyl)cyclohexyl]cyclohexyl]oxypropan-2-imine;yttrium(3+).
What is the SMILES notation for N-[4-[4-(4-methanidylcyclohexyl)cyclohexyl]cyclohexyl]oxypropan-2-imine;yttrium(3+)?
The canonical SMILES for N-[4-[4-(4-methanidylcyclohexyl)cyclohexyl]cyclohexyl]oxypropan-2-imine;yttrium(3+) is [CH2-]C1CCC(C2CCC(C3CCC(ON=C(C)C)CC3)CC2)CC1.[Y+3].
What is the InChIKey of N-[4-[4-(4-methanidylcyclohexyl)cyclohexyl]cyclohexyl]oxypropan-2-imine;yttrium(3+)?
The InChIKey is YDYHWDLAYDZQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38NO.Y/c1-16(2)23-24-22-14-12-21(13-15-22)20-10-8-19(9-11-20)18-6-4-17(3)5-7-18;/h17-22H,3-15H2,1-2H3;/q-1;+3.
What are the key properties of N-[4-[4-(4-methanidylcyclohexyl)cyclohexyl]cyclohexyl]oxypropan-2-imine;yttrium(3+)?
N-[4-[4-(4-methanidylcyclohexyl)cyclohexyl]cyclohexyl]oxypropan-2-imine;yttrium(3+) has a molecular weight of 421.46 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-methanidylcyclohexyl)cyclohexyl]cyclohexyl]oxypropan-2-imine;yttrium(3+) is sourced from PubChem (CID 21015059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).