4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride

C22H42Cl2N2O4 — CID 11317350

IUPAC4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride
SMILESCl.Cl.NCC1(CC(=O)OCCCCOC(=O)CC2(CN)CCCCC2)CCCCC1
InChIInChI=1S/C22H40N2O4.2ClH/c23-17-21(9-3-1-4-10-21)15-19(25)27-13-7-8-14-28-20(26)16-22(18-24)11-5-2-6-12-22;;/h1-18,23-24H2;2*1H
InChIKeyMZLQVJLDNGVCJR-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.30
Rot. Bonds11

About 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride

4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride (PubChem CID 11317350) has the molecular formula C22H42Cl2N2O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride.

Molecular Properties

Compound Name4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride
PubChem CID11317350
Molecular FormulaC22H42Cl2N2O4
Molecular Weight469.49 g/mol
Exact Mass468.25
IUPAC Name4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride
SMILESCl.Cl.NCC1(CC(=O)OCCCCOC(=O)CC2(CN)CCCCC2)CCCCC1
InChIInChI=1S/C22H40N2O4.2ClH/c23-17-21(9-3-1-4-10-21)15-19(25)27-13-7-8-14-28-20(26)16-22(18-24)11-5-2-6-12-22;;/h1-18,23-24H2;2*1H
InChIKeyMZLQVJLDNGVCJR-UHFFFAOYSA-N
XLogP4.30
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride?
The IUPAC name of 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride (CID 11317350) is 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride.
What is the SMILES notation for 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride?
The canonical SMILES for 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride is Cl.Cl.NCC1(CC(=O)OCCCCOC(=O)CC2(CN)CCCCC2)CCCCC1.
What is the InChIKey of 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride?
The InChIKey is MZLQVJLDNGVCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O4.2ClH/c23-17-21(9-3-1-4-10-21)15-19(25)27-13-7-8-14-28-20(26)16-22(18-24)11-5-2-6-12-22;;/h1-18,23-24H2;2*1H.
What are the key properties of 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride?
4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride has a molecular weight of 469.49 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride is sourced from PubChem (CID 11317350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).