1,3-bis[3-(dimethylamino)-1-phenylpropyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;dihydrobromide

C34H44Br2N4O3 — CID 3026935

IUPAC1,3-bis[3-(dimethylamino)-1-phenylpropyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;dihydrobromide
SMILESBr.Br.CCC1(c2ccccc2)C(=O)N(C(CCN(C)C)c2ccccc2)C(=O)N(C(CCN(C)C)c2ccccc2)C1=O
InChIInChI=1S/C34H42N4O3.2BrH/c1-6-34(28-20-14-9-15-21-28)31(39)37(29(22-24-35(2)3)26-16-10-7-11-17-26)33(41)38(32(34)40)30(23-25-36(4)5)27-18-12-8-13-19-27;;/h7-21,29-30H,6,22-25H2,1-5H3;2*1H
InChIKeyIKWNCFIWCKUGDT-UHFFFAOYSA-N
MW716.56 g/mol
LogP6.67
Rot. Bonds12

About 1,3-bis[3-(dimethylamino)-1-phenylpropyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;dihydrobromide

1,3-bis[3-(dimethylamino)-1-phenylpropyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;dihydrobromide (PubChem CID 3026935) has the molecular formula C34H44Br2N4O3 and a molecular weight of 716.56 g/mol. Its IUPAC name is 1,3-bis[3-(dimethylamino)-1-phenylpropyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;dihydrobromide.

Molecular Properties

Compound Name1,3-bis[3-(dimethylamino)-1-phenylpropyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;dihydrobromide
PubChem CID3026935
Molecular FormulaC34H44Br2N4O3
Molecular Weight716.56 g/mol
Exact Mass714.18
IUPAC Name1,3-bis[3-(dimethylamino)-1-phenylpropyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;dihydrobromide
SMILESBr.Br.CCC1(c2ccccc2)C(=O)N(C(CCN(C)C)c2ccccc2)C(=O)N(C(CCN(C)C)c2ccccc2)C1=O
InChIInChI=1S/C34H42N4O3.2BrH/c1-6-34(28-20-14-9-15-21-28)31(39)37(29(22-24-35(2)3)26-16-10-7-11-17-26)33(41)38(32(34)40)30(23-25-36(4)5)27-18-12-8-13-19-27;;/h7-21,29-30H,6,22-25H2,1-5H3;2*1H
InChIKeyIKWNCFIWCKUGDT-UHFFFAOYSA-N
XLogP6.67
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.56
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(dimethylamino)-1-phenylpropyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;dihydrobromide?
The IUPAC name of 1,3-bis[3-(dimethylamino)-1-phenylpropyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;dihydrobromide (CID 3026935) is 1,3-bis[3-(dimethylamino)-1-phenylpropyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;dihydrobromide.
What is the SMILES notation for 1,3-bis[3-(dimethylamino)-1-phenylpropyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;dihydrobromide?
The canonical SMILES for 1,3-bis[3-(dimethylamino)-1-phenylpropyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;dihydrobromide is Br.Br.CCC1(c2ccccc2)C(=O)N(C(CCN(C)C)c2ccccc2)C(=O)N(C(CCN(C)C)c2ccccc2)C1=O.
What is the InChIKey of 1,3-bis[3-(dimethylamino)-1-phenylpropyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;dihydrobromide?
The InChIKey is IKWNCFIWCKUGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O3.2BrH/c1-6-34(28-20-14-9-15-21-28)31(39)37(29(22-24-35(2)3)26-16-10-7-11-17-26)33(41)38(32(34)40)30(23-25-36(4)5)27-18-12-8-13-19-27;;/h7-21,29-30H,6,22-25H2,1-5H3;2*1H.
What are the key properties of 1,3-bis[3-(dimethylamino)-1-phenylpropyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;dihydrobromide?
1,3-bis[3-(dimethylamino)-1-phenylpropyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;dihydrobromide has a molecular weight of 716.56 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(dimethylamino)-1-phenylpropyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;dihydrobromide is sourced from PubChem (CID 3026935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).