2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine

C38H72N8O12 — CID 159790625

IUPAC2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.CCC(COC(=O)CCNCCN)(COC(=O)CCNCCN)COC(=O)CCNCCN.NCCN
InChIInChI=1S/C21H44N6O6.C15H20O6.C2H8N2/c1-2-21(15-31-18(28)3-9-25-12-6-22,16-32-19(29)4-10-26-13-7-23)17-33-20(30)5-11-27-14-8-24;1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;3-1-2-4/h25-27H,2-17,22-24H2,1H3;5-7H,1-3,8-11H2,4H3;1-4H2
InChIKeyNIMWQCIHCOTFBZ-UHFFFAOYSA-N
MW833.04 g/mol
LogP-1.70
Rot. Bonds33

About 2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine

2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine (PubChem CID 159790625) has the molecular formula C38H72N8O12 and a molecular weight of 833.04 g/mol. Its IUPAC name is 2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine.

Molecular Properties

Compound Name2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine
PubChem CID159790625
Molecular FormulaC38H72N8O12
Molecular Weight833.04 g/mol
Exact Mass832.53
IUPAC Name2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.CCC(COC(=O)CCNCCN)(COC(=O)CCNCCN)COC(=O)CCNCCN.NCCN
InChIInChI=1S/C21H44N6O6.C15H20O6.C2H8N2/c1-2-21(15-31-18(28)3-9-25-12-6-22,16-32-19(29)4-10-26-13-7-23)17-33-20(30)5-11-27-14-8-24;1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;3-1-2-4/h25-27H,2-17,22-24H2,1H3;5-7H,1-3,8-11H2,4H3;1-4H2
InChIKeyNIMWQCIHCOTFBZ-UHFFFAOYSA-N
XLogP-1.70
TPSA323.99 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.04
LogP ≤ 5-1.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 161238542
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate
CID 170682315
2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
CID 166944180
[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid
CID 58664670
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193468
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate
CID 123935122
2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate
CID 162695042
[2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate
CID 166939843
2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate
CID 162466321
[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate
CID 175768441
[2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 170013040

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine?
The IUPAC name of 2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine (CID 159790625) is 2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine.
What is the SMILES notation for 2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine?
The canonical SMILES for 2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine is C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.CCC(COC(=O)CCNCCN)(COC(=O)CCNCCN)COC(=O)CCNCCN.NCCN.
What is the InChIKey of 2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine?
The InChIKey is NIMWQCIHCOTFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N6O6.C15H20O6.C2H8N2/c1-2-21(15-31-18(28)3-9-25-12-6-22,16-32-19(29)4-10-26-13-7-23)17-33-20(30)5-11-27-14-8-24;1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;3-1-2-4/h25-27H,2-17,22-24H2,1H3;5-7H,1-3,8-11H2,4H3;1-4H2.
What are the key properties of 2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine?
2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine has a molecular weight of 833.04 g/mol, XLogP of -1.70, 33 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine is sourced from PubChem (CID 159790625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).