1-[bis(prop-2-enyl)amino]-3-[3-[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;methanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;N-prop-2-enylprop-2-en-1-amine

C65H115N5O17 — CID 158364624

IUPAC1-[bis(prop-2-enyl)amino]-3-[3-[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;methanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;N-prop-2-enylprop-2-en-1-amine
SMILESC(OCC(COCC1CO1)(COCC1CO1)COCC1CO1)C1CO1.C=CCN(CC=C)CC(O)COCC(COCC(O)CN(CC=C)CC=C)(COCC(O)CN(CC=C)CC=C)COCC(O)CN(CC=C)CC=C.C=CCNCC=C.CO
InChIInChI=1S/C41H72N4O8.C17H28O8.C6H11N.CH4O/c1-9-17-42(18-10-2)25-37(46)29-50-33-41(34-51-30-38(47)26-43(19-11-3)20-12-4,35-52-31-39(48)27-44(21-13-5)22-14-6)36-53-32-40(49)28-45(23-15-7)24-16-8;1(13-5-22-13)18-9-17(10-19-2-14-6-23-14,11-20-3-15-7-24-15)12-21-4-16-8-25-16;1-3-5-7-6-4-2;1-2/h9-16,37-40,46-49H,1-8,17-36H2;13-16H,1-12H2;3-4,7H,1-2,5-6H2;2H,1H3
InChIKeyGTWMNDZEPHIJLT-UHFFFAOYSA-N
MW1238.65 g/mol
LogP2.37
Rot. Bonds60

About 1-[bis(prop-2-enyl)amino]-3-[3-[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;methanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;N-prop-2-enylprop-2-en-1-amine

1-[bis(prop-2-enyl)amino]-3-[3-[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;methanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;N-prop-2-enylprop-2-en-1-amine (PubChem CID 158364624) has the molecular formula C65H115N5O17 and a molecular weight of 1238.65 g/mol. Its IUPAC name is 1-[bis(prop-2-enyl)amino]-3-[3-[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;methanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound Name1-[bis(prop-2-enyl)amino]-3-[3-[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;methanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;N-prop-2-enylprop-2-en-1-amine
PubChem CID158364624
Molecular FormulaC65H115N5O17
Molecular Weight1238.65 g/mol
Exact Mass1237.83
IUPAC Name1-[bis(prop-2-enyl)amino]-3-[3-[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;methanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;N-prop-2-enylprop-2-en-1-amine
SMILESC(OCC(COCC1CO1)(COCC1CO1)COCC1CO1)C1CO1.C=CCN(CC=C)CC(O)COCC(COCC(O)CN(CC=C)CC=C)(COCC(O)CN(CC=C)CC=C)COCC(O)CN(CC=C)CC=C.C=CCNCC=C.CO
InChIInChI=1S/C41H72N4O8.C17H28O8.C6H11N.CH4O/c1-9-17-42(18-10-2)25-37(46)29-50-33-41(34-51-30-38(47)26-43(19-11-3)20-12-4,35-52-31-39(48)27-44(21-13-5)22-14-6)36-53-32-40(49)28-45(23-15-7)24-16-8;1(13-5-22-13)18-9-17(10-19-2-14-6-23-14,11-20-3-15-7-24-15)12-21-4-16-8-25-16;1-3-5-7-6-4-2;1-2/h9-16,37-40,46-49H,1-8,17-36H2;13-16H,1-12H2;3-4,7H,1-2,5-6H2;2H,1H3
InChIKeyGTWMNDZEPHIJLT-UHFFFAOYSA-N
XLogP2.37
TPSA250.10 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds60
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.65
LogP ≤ 52.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[bis(prop-2-enyl)amino]-3-[3-[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;methanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;N-prop-2-enylprop-2-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(prop-2-enyl)amino]-3-[3-[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;methanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;N-prop-2-enylprop-2-en-1-amine?
The IUPAC name of 1-[bis(prop-2-enyl)amino]-3-[3-[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;methanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;N-prop-2-enylprop-2-en-1-amine (CID 158364624) is 1-[bis(prop-2-enyl)amino]-3-[3-[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;methanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;N-prop-2-enylprop-2-en-1-amine.
What is the SMILES notation for 1-[bis(prop-2-enyl)amino]-3-[3-[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;methanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;N-prop-2-enylprop-2-en-1-amine?
The canonical SMILES for 1-[bis(prop-2-enyl)amino]-3-[3-[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;methanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;N-prop-2-enylprop-2-en-1-amine is C(OCC(COCC1CO1)(COCC1CO1)COCC1CO1)C1CO1.C=CCN(CC=C)CC(O)COCC(COCC(O)CN(CC=C)CC=C)(COCC(O)CN(CC=C)CC=C)COCC(O)CN(CC=C)CC=C.C=CCNCC=C.CO.
What is the InChIKey of 1-[bis(prop-2-enyl)amino]-3-[3-[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;methanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;N-prop-2-enylprop-2-en-1-amine?
The InChIKey is GTWMNDZEPHIJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H72N4O8.C17H28O8.C6H11N.CH4O/c1-9-17-42(18-10-2)25-37(46)29-50-33-41(34-51-30-38(47)26-43(19-11-3)20-12-4,35-52-31-39(48)27-44(21-13-5)22-14-6)36-53-32-40(49)28-45(23-15-7)24-16-8;1(13-5-22-13)18-9-17(10-19-2-14-6-23-14,11-20-3-15-7-24-15)12-21-4-16-8-25-16;1-3-5-7-6-4-2;1-2/h9-16,37-40,46-49H,1-8,17-36H2;13-16H,1-12H2;3-4,7H,1-2,5-6H2;2H,1H3.
What are the key properties of 1-[bis(prop-2-enyl)amino]-3-[3-[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;methanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;N-prop-2-enylprop-2-en-1-amine?
1-[bis(prop-2-enyl)amino]-3-[3-[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;methanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;N-prop-2-enylprop-2-en-1-amine has a molecular weight of 1238.65 g/mol, XLogP of 2.37, 60 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(prop-2-enyl)amino]-3-[3-[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(prop-2-enyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;methanol;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane;N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 158364624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).