3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride

C21H40Cl2N2O4 — CID 11317005

IUPAC3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride
SMILESCl.Cl.NCC1(CC(=O)OCCCOC(=O)CC2(CN)CCCCC2)CCCCC1
InChIInChI=1S/C21H38N2O4.2ClH/c22-16-20(8-3-1-4-9-20)14-18(24)26-12-7-13-27-19(25)15-21(17-23)10-5-2-6-11-21;;/h1-17,22-23H2;2*1H
InChIKeyPXPCZWQTYSEHCH-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.91
Rot. Bonds10

About 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride

3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride (PubChem CID 11317005) has the molecular formula C21H40Cl2N2O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride.

Molecular Properties

Compound Name3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride
PubChem CID11317005
Molecular FormulaC21H40Cl2N2O4
Molecular Weight455.47 g/mol
Exact Mass454.24
IUPAC Name3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride
SMILESCl.Cl.NCC1(CC(=O)OCCCOC(=O)CC2(CN)CCCCC2)CCCCC1
InChIInChI=1S/C21H38N2O4.2ClH/c22-16-20(8-3-1-4-9-20)14-18(24)26-12-7-13-27-19(25)15-21(17-23)10-5-2-6-11-21;;/h1-17,22-23H2;2*1H
InChIKeyPXPCZWQTYSEHCH-UHFFFAOYSA-N
XLogP3.91
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.91
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 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride?
The IUPAC name of 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride (CID 11317005) is 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride.
What is the SMILES notation for 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride?
The canonical SMILES for 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride is Cl.Cl.NCC1(CC(=O)OCCCOC(=O)CC2(CN)CCCCC2)CCCCC1.
What is the InChIKey of 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride?
The InChIKey is PXPCZWQTYSEHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O4.2ClH/c22-16-20(8-3-1-4-9-20)14-18(24)26-12-7-13-27-19(25)15-21(17-23)10-5-2-6-11-21;;/h1-17,22-23H2;2*1H.
What are the key properties of 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride?
3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride has a molecular weight of 455.47 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypropyl 2-[1-(aminomethyl)cyclohexyl]acetate;dihydrochloride is sourced from PubChem (CID 11317005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).