3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde;[3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]methanol;dichloromethane

C39H64Cl2N4O6 — CID 159257029

IUPAC3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde;[3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]methanol;dichloromethane
SMILESCCOCC1(COCC)CCC(c2c(C=O)nc3n2CCC3)CC1.CCOCC1(COCC)CCC(c2c(CO)nc3n2CCC3)CC1.ClCCl
InChIInChI=1S/C19H32N2O3.C19H30N2O3.CH2Cl2/c2*1-3-23-13-19(14-24-4-2)9-7-15(8-10-19)18-16(12-22)20-17-6-5-11-21(17)18;2-1-3/h15,22H,3-14H2,1-2H3;12,15H,3-11,13-14H2,1-2H3;1H2
InChIKeyKWAKBWCTRNRABR-UHFFFAOYSA-N
MW755.87 g/mol
LogP7.82
Rot. Bonds16

About 3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde;[3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]methanol;dichloromethane

3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde;[3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]methanol;dichloromethane (PubChem CID 159257029) has the molecular formula C39H64Cl2N4O6 and a molecular weight of 755.87 g/mol. Its IUPAC name is 3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde;[3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]methanol;dichloromethane.

Molecular Properties

Compound Name3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde;[3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]methanol;dichloromethane
PubChem CID159257029
Molecular FormulaC39H64Cl2N4O6
Molecular Weight755.87 g/mol
Exact Mass754.42
IUPAC Name3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde;[3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]methanol;dichloromethane
SMILESCCOCC1(COCC)CCC(c2c(C=O)nc3n2CCC3)CC1.CCOCC1(COCC)CCC(c2c(CO)nc3n2CCC3)CC1.ClCCl
InChIInChI=1S/C19H32N2O3.C19H30N2O3.CH2Cl2/c2*1-3-23-13-19(14-24-4-2)9-7-15(8-10-19)18-16(12-22)20-17-6-5-11-21(17)18;2-1-3/h15,22H,3-14H2,1-2H3;12,15H,3-11,13-14H2,1-2H3;1H2
InChIKeyKWAKBWCTRNRABR-UHFFFAOYSA-N
XLogP7.82
TPSA109.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.87
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde;[3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]methanol;dichloromethane?
The IUPAC name of 3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde;[3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]methanol;dichloromethane (CID 159257029) is 3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde;[3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]methanol;dichloromethane.
What is the SMILES notation for 3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde;[3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]methanol;dichloromethane?
The canonical SMILES for 3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde;[3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]methanol;dichloromethane is CCOCC1(COCC)CCC(c2c(C=O)nc3n2CCC3)CC1.CCOCC1(COCC)CCC(c2c(CO)nc3n2CCC3)CC1.ClCCl.
What is the InChIKey of 3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde;[3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]methanol;dichloromethane?
The InChIKey is KWAKBWCTRNRABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3.C19H30N2O3.CH2Cl2/c2*1-3-23-13-19(14-24-4-2)9-7-15(8-10-19)18-16(12-22)20-17-6-5-11-21(17)18;2-1-3/h15,22H,3-14H2,1-2H3;12,15H,3-11,13-14H2,1-2H3;1H2.
What are the key properties of 3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde;[3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]methanol;dichloromethane?
3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde;[3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]methanol;dichloromethane has a molecular weight of 755.87 g/mol, XLogP of 7.82, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde;[3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]methanol;dichloromethane is sourced from PubChem (CID 159257029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).