1-[[4,6-bis[bis(1-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-(1-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate

C33H42N6O12 — CID 70588179

IUPAC1-[[4,6-bis[bis(1-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-(1-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)N(c1nc(N(C(C)OC(=O)C=C)C(C)OC(=O)C=C)nc(N(C(C)OC(=O)C=C)C(C)OC(=O)C=C)n1)C(C)OC(=O)C=C
InChIInChI=1S/C33H42N6O12/c1-13-25(40)46-19(7)37(20(8)47-26(41)14-2)31-34-32(38(21(9)48-27(42)15-3)22(10)49-28(43)16-4)36-33(35-31)39(23(11)50-29(44)17-5)24(12)51-30(45)18-6/h13-24H,1-6H2,7-12H3
InChIKeySIPVJVYHGKCXGL-UHFFFAOYSA-N
MW714.73 g/mol
LogP2.74
Rot. Bonds21

About 1-[[4,6-bis[bis(1-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-(1-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate

1-[[4,6-bis[bis(1-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-(1-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate (PubChem CID 70588179) has the molecular formula C33H42N6O12 and a molecular weight of 714.73 g/mol. Its IUPAC name is 1-[[4,6-bis[bis(1-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-(1-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate.

Molecular Properties

Compound Name1-[[4,6-bis[bis(1-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-(1-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
PubChem CID70588179
Molecular FormulaC33H42N6O12
Molecular Weight714.73 g/mol
Exact Mass714.29
IUPAC Name1-[[4,6-bis[bis(1-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-(1-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)N(c1nc(N(C(C)OC(=O)C=C)C(C)OC(=O)C=C)nc(N(C(C)OC(=O)C=C)C(C)OC(=O)C=C)n1)C(C)OC(=O)C=C
InChIInChI=1S/C33H42N6O12/c1-13-25(40)46-19(7)37(20(8)47-26(41)14-2)31-34-32(38(21(9)48-27(42)15-3)22(10)49-28(43)16-4)36-33(35-31)39(23(11)50-29(44)17-5)24(12)51-30(45)18-6/h13-24H,1-6H2,7-12H3
InChIKeySIPVJVYHGKCXGL-UHFFFAOYSA-N
XLogP2.74
TPSA206.19 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.73
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-bis[bis(1-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-(1-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate?
The IUPAC name of 1-[[4,6-bis[bis(1-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-(1-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate (CID 70588179) is 1-[[4,6-bis[bis(1-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-(1-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate.
What is the SMILES notation for 1-[[4,6-bis[bis(1-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-(1-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate?
The canonical SMILES for 1-[[4,6-bis[bis(1-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-(1-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate is C=CC(=O)OC(C)N(c1nc(N(C(C)OC(=O)C=C)C(C)OC(=O)C=C)nc(N(C(C)OC(=O)C=C)C(C)OC(=O)C=C)n1)C(C)OC(=O)C=C.
What is the InChIKey of 1-[[4,6-bis[bis(1-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-(1-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate?
The InChIKey is SIPVJVYHGKCXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O12/c1-13-25(40)46-19(7)37(20(8)47-26(41)14-2)31-34-32(38(21(9)48-27(42)15-3)22(10)49-28(43)16-4)36-33(35-31)39(23(11)50-29(44)17-5)24(12)51-30(45)18-6/h13-24H,1-6H2,7-12H3.
What are the key properties of 1-[[4,6-bis[bis(1-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-(1-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate?
1-[[4,6-bis[bis(1-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-(1-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate has a molecular weight of 714.73 g/mol, XLogP of 2.74, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6-bis[bis(1-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-(1-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate is sourced from PubChem (CID 70588179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).