[4-(hydroxymethyl)-2-propyl-1H-imidazol-5-yl]methanol;2-propyl-1H-imidazole-4,5-dicarbaldehyde

C16H24N4O4 — CID 157295500

IUPAC[4-(hydroxymethyl)-2-propyl-1H-imidazol-5-yl]methanol;2-propyl-1H-imidazole-4,5-dicarbaldehyde
SMILESCCCc1nc(C=O)c(C=O)[nH]1.CCCc1nc(CO)c(CO)[nH]1
InChIInChI=1S/C8H14N2O2.C8H10N2O2/c2*1-2-3-8-9-6(4-11)7(5-12)10-8/h11-12H,2-5H2,1H3,(H,9,10);4-5H,2-3H2,1H3,(H,9,10)
InChIKeyBBHKJKYXGSVATG-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.33
Rot. Bonds8

About [4-(hydroxymethyl)-2-propyl-1H-imidazol-5-yl]methanol;2-propyl-1H-imidazole-4,5-dicarbaldehyde

[4-(hydroxymethyl)-2-propyl-1H-imidazol-5-yl]methanol;2-propyl-1H-imidazole-4,5-dicarbaldehyde (PubChem CID 157295500) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2-propyl-1H-imidazol-5-yl]methanol;2-propyl-1H-imidazole-4,5-dicarbaldehyde.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2-propyl-1H-imidazol-5-yl]methanol;2-propyl-1H-imidazole-4,5-dicarbaldehyde
PubChem CID157295500
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name[4-(hydroxymethyl)-2-propyl-1H-imidazol-5-yl]methanol;2-propyl-1H-imidazole-4,5-dicarbaldehyde
SMILESCCCc1nc(C=O)c(C=O)[nH]1.CCCc1nc(CO)c(CO)[nH]1
InChIInChI=1S/C8H14N2O2.C8H10N2O2/c2*1-2-3-8-9-6(4-11)7(5-12)10-8/h11-12H,2-5H2,1H3,(H,9,10);4-5H,2-3H2,1H3,(H,9,10)
InChIKeyBBHKJKYXGSVATG-UHFFFAOYSA-N
XLogP1.33
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2-propyl-1H-imidazol-5-yl]methanol;2-propyl-1H-imidazole-4,5-dicarbaldehyde?
The IUPAC name of [4-(hydroxymethyl)-2-propyl-1H-imidazol-5-yl]methanol;2-propyl-1H-imidazole-4,5-dicarbaldehyde (CID 157295500) is [4-(hydroxymethyl)-2-propyl-1H-imidazol-5-yl]methanol;2-propyl-1H-imidazole-4,5-dicarbaldehyde.
What is the SMILES notation for [4-(hydroxymethyl)-2-propyl-1H-imidazol-5-yl]methanol;2-propyl-1H-imidazole-4,5-dicarbaldehyde?
The canonical SMILES for [4-(hydroxymethyl)-2-propyl-1H-imidazol-5-yl]methanol;2-propyl-1H-imidazole-4,5-dicarbaldehyde is CCCc1nc(C=O)c(C=O)[nH]1.CCCc1nc(CO)c(CO)[nH]1.
What is the InChIKey of [4-(hydroxymethyl)-2-propyl-1H-imidazol-5-yl]methanol;2-propyl-1H-imidazole-4,5-dicarbaldehyde?
The InChIKey is BBHKJKYXGSVATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2.C8H10N2O2/c2*1-2-3-8-9-6(4-11)7(5-12)10-8/h11-12H,2-5H2,1H3,(H,9,10);4-5H,2-3H2,1H3,(H,9,10).
What are the key properties of [4-(hydroxymethyl)-2-propyl-1H-imidazol-5-yl]methanol;2-propyl-1H-imidazole-4,5-dicarbaldehyde?
[4-(hydroxymethyl)-2-propyl-1H-imidazol-5-yl]methanol;2-propyl-1H-imidazole-4,5-dicarbaldehyde has a molecular weight of 336.39 g/mol, XLogP of 1.33, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2-propyl-1H-imidazol-5-yl]methanol;2-propyl-1H-imidazole-4,5-dicarbaldehyde is sourced from PubChem (CID 157295500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).