1-N,2-N,2-N-tris[(1-methylimidazol-4-yl)methyl]propane-1,2-diamine

C18H28N8 — CID 123900158

IUPAC1-N,2-N,2-N-tris[(1-methylimidazol-4-yl)methyl]propane-1,2-diamine
SMILESCC(CNCc1cn(C)cn1)N(Cc1cn(C)cn1)Cc1cn(C)cn1
InChIInChI=1S/C18H28N8/c1-15(5-19-6-16-7-23(2)12-20-16)26(10-17-8-24(3)13-21-17)11-18-9-25(4)14-22-18/h7-9,12-15,19H,5-6,10-11H2,1-4H3
InChIKeyRIFICTIQSLZQSL-UHFFFAOYSA-N
MW356.48 g/mol
LogP1.07
Rot. Bonds9

About 1-N,2-N,2-N-tris[(1-methylimidazol-4-yl)methyl]propane-1,2-diamine

1-N,2-N,2-N-tris[(1-methylimidazol-4-yl)methyl]propane-1,2-diamine (PubChem CID 123900158) has the molecular formula C18H28N8 and a molecular weight of 356.48 g/mol. Its IUPAC name is 1-N,2-N,2-N-tris[(1-methylimidazol-4-yl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N,2-N-tris[(1-methylimidazol-4-yl)methyl]propane-1,2-diamine
PubChem CID123900158
Molecular FormulaC18H28N8
Molecular Weight356.48 g/mol
Exact Mass356.24
IUPAC Name1-N,2-N,2-N-tris[(1-methylimidazol-4-yl)methyl]propane-1,2-diamine
SMILESCC(CNCc1cn(C)cn1)N(Cc1cn(C)cn1)Cc1cn(C)cn1
InChIInChI=1S/C18H28N8/c1-15(5-19-6-16-7-23(2)12-20-16)26(10-17-8-24(3)13-21-17)11-18-9-25(4)14-22-18/h7-9,12-15,19H,5-6,10-11H2,1-4H3
InChIKeyRIFICTIQSLZQSL-UHFFFAOYSA-N
XLogP1.07
TPSA68.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,2-N-tris[(1-methylimidazol-4-yl)methyl]propane-1,2-diamine?
The IUPAC name of 1-N,2-N,2-N-tris[(1-methylimidazol-4-yl)methyl]propane-1,2-diamine (CID 123900158) is 1-N,2-N,2-N-tris[(1-methylimidazol-4-yl)methyl]propane-1,2-diamine.
What is the SMILES notation for 1-N,2-N,2-N-tris[(1-methylimidazol-4-yl)methyl]propane-1,2-diamine?
The canonical SMILES for 1-N,2-N,2-N-tris[(1-methylimidazol-4-yl)methyl]propane-1,2-diamine is CC(CNCc1cn(C)cn1)N(Cc1cn(C)cn1)Cc1cn(C)cn1.
What is the InChIKey of 1-N,2-N,2-N-tris[(1-methylimidazol-4-yl)methyl]propane-1,2-diamine?
The InChIKey is RIFICTIQSLZQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8/c1-15(5-19-6-16-7-23(2)12-20-16)26(10-17-8-24(3)13-21-17)11-18-9-25(4)14-22-18/h7-9,12-15,19H,5-6,10-11H2,1-4H3.
What are the key properties of 1-N,2-N,2-N-tris[(1-methylimidazol-4-yl)methyl]propane-1,2-diamine?
1-N,2-N,2-N-tris[(1-methylimidazol-4-yl)methyl]propane-1,2-diamine has a molecular weight of 356.48 g/mol, XLogP of 1.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,2-N-tris[(1-methylimidazol-4-yl)methyl]propane-1,2-diamine is sourced from PubChem (CID 123900158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).