12-[[4,6-bis[methyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-methylamino]dodecyl prop-2-enoate

C29H46N6O6 — CID 18737101

IUPAC12-[[4,6-bis[methyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-methylamino]dodecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCN(C)c1nc(N(C)COC(=O)C=C)nc(N(C)COC(=O)C=C)n1
InChIInChI=1S/C29H46N6O6/c1-7-24(36)39-21-19-17-15-13-11-10-12-14-16-18-20-33(4)27-30-28(34(5)22-40-25(37)8-2)32-29(31-27)35(6)23-41-26(38)9-3/h7-9H,1-3,10-23H2,4-6H3
InChIKeyVQFDVGMDLJWKFX-UHFFFAOYSA-N
MW574.72 g/mol
LogP4.18
Rot. Bonds23

About 12-[[4,6-bis[methyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-methylamino]dodecyl prop-2-enoate

12-[[4,6-bis[methyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-methylamino]dodecyl prop-2-enoate (PubChem CID 18737101) has the molecular formula C29H46N6O6 and a molecular weight of 574.72 g/mol. Its IUPAC name is 12-[[4,6-bis[methyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-methylamino]dodecyl prop-2-enoate.

Molecular Properties

Compound Name12-[[4,6-bis[methyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-methylamino]dodecyl prop-2-enoate
PubChem CID18737101
Molecular FormulaC29H46N6O6
Molecular Weight574.72 g/mol
Exact Mass574.35
IUPAC Name12-[[4,6-bis[methyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-methylamino]dodecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCN(C)c1nc(N(C)COC(=O)C=C)nc(N(C)COC(=O)C=C)n1
InChIInChI=1S/C29H46N6O6/c1-7-24(36)39-21-19-17-15-13-11-10-12-14-16-18-20-33(4)27-30-28(34(5)22-40-25(37)8-2)32-29(31-27)35(6)23-41-26(38)9-3/h7-9H,1-3,10-23H2,4-6H3
InChIKeyVQFDVGMDLJWKFX-UHFFFAOYSA-N
XLogP4.18
TPSA127.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 12-[[4,6-bis[methyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-methylamino]dodecyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-[[4,6-bis[methyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-methylamino]dodecyl prop-2-enoate?
The IUPAC name of 12-[[4,6-bis[methyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-methylamino]dodecyl prop-2-enoate (CID 18737101) is 12-[[4,6-bis[methyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-methylamino]dodecyl prop-2-enoate.
What is the SMILES notation for 12-[[4,6-bis[methyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-methylamino]dodecyl prop-2-enoate?
The canonical SMILES for 12-[[4,6-bis[methyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-methylamino]dodecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCCN(C)c1nc(N(C)COC(=O)C=C)nc(N(C)COC(=O)C=C)n1.
What is the InChIKey of 12-[[4,6-bis[methyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-methylamino]dodecyl prop-2-enoate?
The InChIKey is VQFDVGMDLJWKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N6O6/c1-7-24(36)39-21-19-17-15-13-11-10-12-14-16-18-20-33(4)27-30-28(34(5)22-40-25(37)8-2)32-29(31-27)35(6)23-41-26(38)9-3/h7-9H,1-3,10-23H2,4-6H3.
What are the key properties of 12-[[4,6-bis[methyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-methylamino]dodecyl prop-2-enoate?
12-[[4,6-bis[methyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-methylamino]dodecyl prop-2-enoate has a molecular weight of 574.72 g/mol, XLogP of 4.18, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[4,6-bis[methyl(prop-2-enoyloxymethyl)amino]-1,3,5-triazin-2-yl]-methylamino]dodecyl prop-2-enoate is sourced from PubChem (CID 18737101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).