1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-[ethenyl(3-methylpentadec-1-enyl)amino]propan-1-one

C30H50N4O3 — CID 123707841

IUPAC1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-[ethenyl(3-methylpentadec-1-enyl)amino]propan-1-one
SMILESC=CC(=O)N1CN(C(=O)C=C)CN(C(=O)CCN(C=C)C=CC(C)CCCCCCCCCCCC)C1
InChIInChI=1S/C30H50N4O3/c1-6-10-11-12-13-14-15-16-17-18-19-27(5)20-22-31(9-4)23-21-30(37)34-25-32(28(35)7-2)24-33(26-34)29(36)8-3/h7-9,20,22,27H,2-4,6,10-19,21,23-26H2,1,5H3
InChIKeyBOPSSADWIWFZPZ-UHFFFAOYSA-N
MW514.76 g/mol
LogP6.03
Rot. Bonds19

About 1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-[ethenyl(3-methylpentadec-1-enyl)amino]propan-1-one

1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-[ethenyl(3-methylpentadec-1-enyl)amino]propan-1-one (PubChem CID 123707841) has the molecular formula C30H50N4O3 and a molecular weight of 514.76 g/mol. Its IUPAC name is 1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-[ethenyl(3-methylpentadec-1-enyl)amino]propan-1-one.

Molecular Properties

Compound Name1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-[ethenyl(3-methylpentadec-1-enyl)amino]propan-1-one
PubChem CID123707841
Molecular FormulaC30H50N4O3
Molecular Weight514.76 g/mol
Exact Mass514.39
IUPAC Name1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-[ethenyl(3-methylpentadec-1-enyl)amino]propan-1-one
SMILESC=CC(=O)N1CN(C(=O)C=C)CN(C(=O)CCN(C=C)C=CC(C)CCCCCCCCCCCC)C1
InChIInChI=1S/C30H50N4O3/c1-6-10-11-12-13-14-15-16-17-18-19-27(5)20-22-31(9-4)23-21-30(37)34-25-32(28(35)7-2)24-33(26-34)29(36)8-3/h7-9,20,22,27H,2-4,6,10-19,21,23-26H2,1,5H3
InChIKeyBOPSSADWIWFZPZ-UHFFFAOYSA-N
XLogP6.03
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.76
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-methyltetradec-2-enoic acid
CID 173352049
(E)-5-methyldodec-3-ene
CID 173194511
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
6-methyltetracos-4-enoic acid
CID 173102051
dodecane-1,1-diol;tris(prop-2-enoic acid)
CID 157166263
N-ethenyl-N-propan-2-yldecanamide
CID 87389049
9-methyl-1-pyrrolidin-1-yltetradecan-1-one
CID 91705079
1-(3,4-dihydroxypyrrolidin-1-yl)octan-1-one
CID 86230613
methyl (E,4R)-4-methyldec-2-enoate
CID 24746221
(E)-7-methyltridec-5-en-3-one
CID 89048290
9-methylnonadec-10-enoic acid
CID 57288184
(E)-4-methylicos-2-ene
CID 166512402

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-[ethenyl(3-methylpentadec-1-enyl)amino]propan-1-one?
The IUPAC name of 1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-[ethenyl(3-methylpentadec-1-enyl)amino]propan-1-one (CID 123707841) is 1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-[ethenyl(3-methylpentadec-1-enyl)amino]propan-1-one.
What is the SMILES notation for 1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-[ethenyl(3-methylpentadec-1-enyl)amino]propan-1-one?
The canonical SMILES for 1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-[ethenyl(3-methylpentadec-1-enyl)amino]propan-1-one is C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)CCN(C=C)C=CC(C)CCCCCCCCCCCC)C1.
What is the InChIKey of 1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-[ethenyl(3-methylpentadec-1-enyl)amino]propan-1-one?
The InChIKey is BOPSSADWIWFZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4O3/c1-6-10-11-12-13-14-15-16-17-18-19-27(5)20-22-31(9-4)23-21-30(37)34-25-32(28(35)7-2)24-33(26-34)29(36)8-3/h7-9,20,22,27H,2-4,6,10-19,21,23-26H2,1,5H3.
What are the key properties of 1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-[ethenyl(3-methylpentadec-1-enyl)amino]propan-1-one?
1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-[ethenyl(3-methylpentadec-1-enyl)amino]propan-1-one has a molecular weight of 514.76 g/mol, XLogP of 6.03, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-[ethenyl(3-methylpentadec-1-enyl)amino]propan-1-one is sourced from PubChem (CID 123707841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).