2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate

C30H62N6O6 — CID 59193477

IUPAC2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate
SMILESCCC(COC(=O)CCN(C)CCN(C)C)(COC(=O)CCN(C)CCN(C)C)COC(=O)CCN(C)CCN(C)C
InChIInChI=1S/C30H62N6O6/c1-11-30(24-40-27(37)12-15-34(8)21-18-31(2)3,25-41-28(38)13-16-35(9)22-19-32(4)5)26-42-29(39)14-17-36(10)23-20-33(6)7/h11-26H2,1-10H3
InChIKeyODMCGWFGPRUYFA-UHFFFAOYSA-N
MW602.86 g/mol
LogP0.66
Rot. Bonds25

About 2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate

2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate (PubChem CID 59193477) has the molecular formula C30H62N6O6 and a molecular weight of 602.86 g/mol. Its IUPAC name is 2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate.

Molecular Properties

Compound Name2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate
PubChem CID59193477
Molecular FormulaC30H62N6O6
Molecular Weight602.86 g/mol
Exact Mass602.47
IUPAC Name2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate
SMILESCCC(COC(=O)CCN(C)CCN(C)C)(COC(=O)CCN(C)CCN(C)C)COC(=O)CCN(C)CCN(C)C
InChIInChI=1S/C30H62N6O6/c1-11-30(24-40-27(37)12-15-34(8)21-18-31(2)3,25-41-28(38)13-16-35(9)22-19-32(4)5)26-42-29(39)14-17-36(10)23-20-33(6)7/h11-26H2,1-10H3
InChIKeyODMCGWFGPRUYFA-UHFFFAOYSA-N
XLogP0.66
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.86
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193468
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193458
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate
CID 155594041
[2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane
CID 157184642
2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate
CID 87353288
2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid
CID 175337125
2-[2-(dimethylamino)ethyl-methylamino]ethyl pentadecanoate
CID 118631053
2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate
CID 130418328
[3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate
CID 166909873
[2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate
CID 123717356

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate?
The IUPAC name of 2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate (CID 59193477) is 2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate.
What is the SMILES notation for 2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate?
The canonical SMILES for 2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate is CCC(COC(=O)CCN(C)CCN(C)C)(COC(=O)CCN(C)CCN(C)C)COC(=O)CCN(C)CCN(C)C.
What is the InChIKey of 2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate?
The InChIKey is ODMCGWFGPRUYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62N6O6/c1-11-30(24-40-27(37)12-15-34(8)21-18-31(2)3,25-41-28(38)13-16-35(9)22-19-32(4)5)26-42-29(39)14-17-36(10)23-20-33(6)7/h11-26H2,1-10H3.
What are the key properties of 2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate?
2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate has a molecular weight of 602.86 g/mol, XLogP of 0.66, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate is sourced from PubChem (CID 59193477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).