ethane;3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-methyl-1,3,5-triazinan-1-yl]propan-1-one;3-imidazol-1-ylpropanal;methane

C25H41N9O3 — CID 144840594

IUPACethane;3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-methyl-1,3,5-triazinan-1-yl]propan-1-one;3-imidazol-1-ylpropanal;methane
SMILESC.CC.CN1CN(C(=O)CCn2ccnc2)CN(C(=O)CCn2ccnc2)C1.O=CCCn1ccnc1
InChIInChI=1S/C16H23N7O2.C6H8N2O.C2H6.CH4/c1-19-12-22(15(24)2-6-20-8-4-17-10-20)14-23(13-19)16(25)3-7-21-9-5-18-11-21;9-5-1-3-8-4-2-7-6-8;1-2;/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2,4-6H,1,3H2;1-2H3;1H4
InChIKeyZXQDHWMINGRYLX-UHFFFAOYSA-N
MW515.66 g/mol
LogP2.17
Rot. Bonds9

About ethane;3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-methyl-1,3,5-triazinan-1-yl]propan-1-one;3-imidazol-1-ylpropanal;methane

ethane;3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-methyl-1,3,5-triazinan-1-yl]propan-1-one;3-imidazol-1-ylpropanal;methane (PubChem CID 144840594) has the molecular formula C25H41N9O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is ethane;3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-methyl-1,3,5-triazinan-1-yl]propan-1-one;3-imidazol-1-ylpropanal;methane.

Molecular Properties

Compound Nameethane;3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-methyl-1,3,5-triazinan-1-yl]propan-1-one;3-imidazol-1-ylpropanal;methane
PubChem CID144840594
Molecular FormulaC25H41N9O3
Molecular Weight515.66 g/mol
Exact Mass515.33
IUPAC Nameethane;3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-methyl-1,3,5-triazinan-1-yl]propan-1-one;3-imidazol-1-ylpropanal;methane
SMILESC.CC.CN1CN(C(=O)CCn2ccnc2)CN(C(=O)CCn2ccnc2)C1.O=CCCn1ccnc1
InChIInChI=1S/C16H23N7O2.C6H8N2O.C2H6.CH4/c1-19-12-22(15(24)2-6-20-8-4-17-10-20)14-23(13-19)16(25)3-7-21-9-5-18-11-21;9-5-1-3-8-4-2-7-6-8;1-2;/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2,4-6H,1,3H2;1-2H3;1H4
InChIKeyZXQDHWMINGRYLX-UHFFFAOYSA-N
XLogP2.17
TPSA114.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-methyl-1,3,5-triazinan-1-yl]propan-1-one;3-imidazol-1-ylpropanal;methane?
The IUPAC name of ethane;3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-methyl-1,3,5-triazinan-1-yl]propan-1-one;3-imidazol-1-ylpropanal;methane (CID 144840594) is ethane;3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-methyl-1,3,5-triazinan-1-yl]propan-1-one;3-imidazol-1-ylpropanal;methane.
What is the SMILES notation for ethane;3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-methyl-1,3,5-triazinan-1-yl]propan-1-one;3-imidazol-1-ylpropanal;methane?
The canonical SMILES for ethane;3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-methyl-1,3,5-triazinan-1-yl]propan-1-one;3-imidazol-1-ylpropanal;methane is C.CC.CN1CN(C(=O)CCn2ccnc2)CN(C(=O)CCn2ccnc2)C1.O=CCCn1ccnc1.
What is the InChIKey of ethane;3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-methyl-1,3,5-triazinan-1-yl]propan-1-one;3-imidazol-1-ylpropanal;methane?
The InChIKey is ZXQDHWMINGRYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2.C6H8N2O.C2H6.CH4/c1-19-12-22(15(24)2-6-20-8-4-17-10-20)14-23(13-19)16(25)3-7-21-9-5-18-11-21;9-5-1-3-8-4-2-7-6-8;1-2;/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2,4-6H,1,3H2;1-2H3;1H4.
What are the key properties of ethane;3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-methyl-1,3,5-triazinan-1-yl]propan-1-one;3-imidazol-1-ylpropanal;methane?
ethane;3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-methyl-1,3,5-triazinan-1-yl]propan-1-one;3-imidazol-1-ylpropanal;methane has a molecular weight of 515.66 g/mol, XLogP of 2.17, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-methyl-1,3,5-triazinan-1-yl]propan-1-one;3-imidazol-1-ylpropanal;methane is sourced from PubChem (CID 144840594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).