bis((2R)-7-(dimethylamino)-2-ethyl-4-oxoheptanoic acid);N-[2-(dimethylamino)ethyl]propanamide;N',N'-dimethylethane-1,2-diamine;ethane

C35H76N6O7 — CID 158736901

IUPACbis((2R)-7-(dimethylamino)-2-ethyl-4-oxoheptanoic acid);N-[2-(dimethylamino)ethyl]propanamide;N',N'-dimethylethane-1,2-diamine;ethane
SMILESCC.CCC(=O)NCCN(C)C.CCC(CC(=O)CCCN(C)C)C(=O)O.CC[C@H](CC(=O)CCCN(C)C)C(=O)O.CN(C)CCN
InChIInChI=1S/2C11H21NO3.C7H16N2O.C4H12N2.C2H6/c2*1-4-9(11(14)15)8-10(13)6-5-7-12(2)3;1-4-7(10)8-5-6-9(2)3;1-6(2)4-3-5;1-2/h2*9H,4-8H2,1-3H3,(H,14,15);4-6H2,1-3H3,(H,8,10);3-5H2,1-2H3;1-2H3/t9-;;;;/m1..../s1
InChIKeyILUGQUXHIWRFNA-RASHCQHBSA-N
MW693.03 g/mol
LogP3.40
Rot. Bonds22

About bis((2R)-7-(dimethylamino)-2-ethyl-4-oxoheptanoic acid);N-[2-(dimethylamino)ethyl]propanamide;N',N'-dimethylethane-1,2-diamine;ethane

bis((2R)-7-(dimethylamino)-2-ethyl-4-oxoheptanoic acid);N-[2-(dimethylamino)ethyl]propanamide;N',N'-dimethylethane-1,2-diamine;ethane (PubChem CID 158736901) has the molecular formula C35H76N6O7 and a molecular weight of 693.03 g/mol. Its IUPAC name is bis((2R)-7-(dimethylamino)-2-ethyl-4-oxoheptanoic acid);N-[2-(dimethylamino)ethyl]propanamide;N',N'-dimethylethane-1,2-diamine;ethane.

Molecular Properties

Compound Namebis((2R)-7-(dimethylamino)-2-ethyl-4-oxoheptanoic acid);N-[2-(dimethylamino)ethyl]propanamide;N',N'-dimethylethane-1,2-diamine;ethane
PubChem CID158736901
Molecular FormulaC35H76N6O7
Molecular Weight693.03 g/mol
Exact Mass692.58
IUPAC Namebis((2R)-7-(dimethylamino)-2-ethyl-4-oxoheptanoic acid);N-[2-(dimethylamino)ethyl]propanamide;N',N'-dimethylethane-1,2-diamine;ethane
SMILESCC.CCC(=O)NCCN(C)C.CCC(CC(=O)CCCN(C)C)C(=O)O.CC[C@H](CC(=O)CCCN(C)C)C(=O)O.CN(C)CCN
InChIInChI=1S/2C11H21NO3.C7H16N2O.C4H12N2.C2H6/c2*1-4-9(11(14)15)8-10(13)6-5-7-12(2)3;1-4-7(10)8-5-6-9(2)3;1-6(2)4-3-5;1-2/h2*9H,4-8H2,1-3H3,(H,14,15);4-6H2,1-3H3,(H,8,10);3-5H2,1-2H3;1-2H3/t9-;;;;/m1..../s1
InChIKeyILUGQUXHIWRFNA-RASHCQHBSA-N
XLogP3.40
TPSA176.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.03
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-ethyl-4-oxohexanamide;ethane
CID 154679925
N-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-ethylbutanamide
CID 112991411
6-(dimethylamino)-3-oxohexanoic acid
CID 174931957
2-ethyl-4-oxohexanoic acid
CID 71436970
N-[3-[3-aminopropyl(methyl)amino]propyl]propanamide
CID 59112854
2-amino-N-[2-(dimethylamino)ethyl]acetamide;dihydrochloride
CID 56832115
N-(3-aminopropyl)propanamide
CID 21290277
1-amino-5-(dimethylamino)pentan-2-one
CID 160666073
N-[2-[2-[bis[2-(propanoylamino)ethyl]amino]ethyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide
CID 129308455
4-(dimethylamino)-N-(3-sulfanylpropyl)butanamide
CID 23187599
3-[3-[bis[3-[bis[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-N-[2-(dimethylamino)ethyl]propanamide
CID 167166577
N-[2-[2-(dimethylamino)ethylamino]ethyl]-6-oxooctanamide
CID 138736388

Frequently Asked Questions

What is the IUPAC name of bis((2R)-7-(dimethylamino)-2-ethyl-4-oxoheptanoic acid);N-[2-(dimethylamino)ethyl]propanamide;N',N'-dimethylethane-1,2-diamine;ethane?
The IUPAC name of bis((2R)-7-(dimethylamino)-2-ethyl-4-oxoheptanoic acid);N-[2-(dimethylamino)ethyl]propanamide;N',N'-dimethylethane-1,2-diamine;ethane (CID 158736901) is bis((2R)-7-(dimethylamino)-2-ethyl-4-oxoheptanoic acid);N-[2-(dimethylamino)ethyl]propanamide;N',N'-dimethylethane-1,2-diamine;ethane.
What is the SMILES notation for bis((2R)-7-(dimethylamino)-2-ethyl-4-oxoheptanoic acid);N-[2-(dimethylamino)ethyl]propanamide;N',N'-dimethylethane-1,2-diamine;ethane?
The canonical SMILES for bis((2R)-7-(dimethylamino)-2-ethyl-4-oxoheptanoic acid);N-[2-(dimethylamino)ethyl]propanamide;N',N'-dimethylethane-1,2-diamine;ethane is CC.CCC(=O)NCCN(C)C.CCC(CC(=O)CCCN(C)C)C(=O)O.CC[C@H](CC(=O)CCCN(C)C)C(=O)O.CN(C)CCN.
What is the InChIKey of bis((2R)-7-(dimethylamino)-2-ethyl-4-oxoheptanoic acid);N-[2-(dimethylamino)ethyl]propanamide;N',N'-dimethylethane-1,2-diamine;ethane?
The InChIKey is ILUGQUXHIWRFNA-RASHCQHBSA-N. The full InChI is InChI=1S/2C11H21NO3.C7H16N2O.C4H12N2.C2H6/c2*1-4-9(11(14)15)8-10(13)6-5-7-12(2)3;1-4-7(10)8-5-6-9(2)3;1-6(2)4-3-5;1-2/h2*9H,4-8H2,1-3H3,(H,14,15);4-6H2,1-3H3,(H,8,10);3-5H2,1-2H3;1-2H3/t9-;;;;/m1..../s1.
What are the key properties of bis((2R)-7-(dimethylamino)-2-ethyl-4-oxoheptanoic acid);N-[2-(dimethylamino)ethyl]propanamide;N',N'-dimethylethane-1,2-diamine;ethane?
bis((2R)-7-(dimethylamino)-2-ethyl-4-oxoheptanoic acid);N-[2-(dimethylamino)ethyl]propanamide;N',N'-dimethylethane-1,2-diamine;ethane has a molecular weight of 693.03 g/mol, XLogP of 3.40, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R)-7-(dimethylamino)-2-ethyl-4-oxoheptanoic acid);N-[2-(dimethylamino)ethyl]propanamide;N',N'-dimethylethane-1,2-diamine;ethane is sourced from PubChem (CID 158736901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).