2,7-bis(morpholin-4-ylmethyl)-1,8-diphenyloctane-1,8-dione;dihydrochloride

C30H42Cl2N2O4 — CID 3071694

IUPAC2,7-bis(morpholin-4-ylmethyl)-1,8-diphenyloctane-1,8-dione;dihydrochloride
SMILESCl.Cl.O=C(c1ccccc1)C(CCCCC(CN1CCOCC1)C(=O)c1ccccc1)CN1CCOCC1
InChIInChI=1S/C30H40N2O4.2ClH/c33-29(25-9-3-1-4-10-25)27(23-31-15-19-35-20-16-31)13-7-8-14-28(24-32-17-21-36-22-18-32)30(34)26-11-5-2-6-12-26;;/h1-6,9-12,27-28H,7-8,13-24H2;2*1H
InChIKeyHLAHQSXQJHVZTE-UHFFFAOYSA-N
MW565.58 g/mol
LogP5.05
Rot. Bonds13

About 2,7-bis(morpholin-4-ylmethyl)-1,8-diphenyloctane-1,8-dione;dihydrochloride

2,7-bis(morpholin-4-ylmethyl)-1,8-diphenyloctane-1,8-dione;dihydrochloride (PubChem CID 3071694) has the molecular formula C30H42Cl2N2O4 and a molecular weight of 565.58 g/mol. Its IUPAC name is 2,7-bis(morpholin-4-ylmethyl)-1,8-diphenyloctane-1,8-dione;dihydrochloride.

Molecular Properties

Compound Name2,7-bis(morpholin-4-ylmethyl)-1,8-diphenyloctane-1,8-dione;dihydrochloride
PubChem CID3071694
Molecular FormulaC30H42Cl2N2O4
Molecular Weight565.58 g/mol
Exact Mass564.25
IUPAC Name2,7-bis(morpholin-4-ylmethyl)-1,8-diphenyloctane-1,8-dione;dihydrochloride
SMILESCl.Cl.O=C(c1ccccc1)C(CCCCC(CN1CCOCC1)C(=O)c1ccccc1)CN1CCOCC1
InChIInChI=1S/C30H40N2O4.2ClH/c33-29(25-9-3-1-4-10-25)27(23-31-15-19-35-20-16-31)13-7-8-14-28(24-32-17-21-36-22-18-32)30(34)26-11-5-2-6-12-26;;/h1-6,9-12,27-28H,7-8,13-24H2;2*1H
InChIKeyHLAHQSXQJHVZTE-UHFFFAOYSA-N
XLogP5.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 55.05
H-Bond Donors ≤ 50
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 2,7-bis(morpholin-4-ylmethyl)-1,8-diphenyloctane-1,8-dione;dihydrochloride?
The IUPAC name of 2,7-bis(morpholin-4-ylmethyl)-1,8-diphenyloctane-1,8-dione;dihydrochloride (CID 3071694) is 2,7-bis(morpholin-4-ylmethyl)-1,8-diphenyloctane-1,8-dione;dihydrochloride.
What is the SMILES notation for 2,7-bis(morpholin-4-ylmethyl)-1,8-diphenyloctane-1,8-dione;dihydrochloride?
The canonical SMILES for 2,7-bis(morpholin-4-ylmethyl)-1,8-diphenyloctane-1,8-dione;dihydrochloride is Cl.Cl.O=C(c1ccccc1)C(CCCCC(CN1CCOCC1)C(=O)c1ccccc1)CN1CCOCC1.
What is the InChIKey of 2,7-bis(morpholin-4-ylmethyl)-1,8-diphenyloctane-1,8-dione;dihydrochloride?
The InChIKey is HLAHQSXQJHVZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4.2ClH/c33-29(25-9-3-1-4-10-25)27(23-31-15-19-35-20-16-31)13-7-8-14-28(24-32-17-21-36-22-18-32)30(34)26-11-5-2-6-12-26;;/h1-6,9-12,27-28H,7-8,13-24H2;2*1H.
What are the key properties of 2,7-bis(morpholin-4-ylmethyl)-1,8-diphenyloctane-1,8-dione;dihydrochloride?
2,7-bis(morpholin-4-ylmethyl)-1,8-diphenyloctane-1,8-dione;dihydrochloride has a molecular weight of 565.58 g/mol, XLogP of 5.05, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(morpholin-4-ylmethyl)-1,8-diphenyloctane-1,8-dione;dihydrochloride is sourced from PubChem (CID 3071694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).