1,7-dibenzyl-2-(ethoxymethyl)-6-methyl-1-N-propan-2-ylimidazo[4,5-c]pyridin-1-ium-1,4-diamine

C27H34N5O+ — CID 87647737

IUPAC1,7-dibenzyl-2-(ethoxymethyl)-6-methyl-1-N-propan-2-ylimidazo[4,5-c]pyridin-1-ium-1,4-diamine
SMILESCCOCC1=Nc2c(N)nc(C)c(Cc3ccccc3)c2[N+]1(Cc1ccccc1)NC(C)C
InChIInChI=1S/C27H34N5O/c1-5-33-18-24-30-25-26(32(24,31-19(2)3)17-22-14-10-7-11-15-22)23(20(4)29-27(25)28)16-21-12-8-6-9-13-21/h6-15,19,31H,5,16-18H2,1-4H3,(H2,28,29)/q+1
InChIKeyCSWONIXAICYRBF-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.06
Rot. Bonds9

About 1,7-dibenzyl-2-(ethoxymethyl)-6-methyl-1-N-propan-2-ylimidazo[4,5-c]pyridin-1-ium-1,4-diamine

1,7-dibenzyl-2-(ethoxymethyl)-6-methyl-1-N-propan-2-ylimidazo[4,5-c]pyridin-1-ium-1,4-diamine (PubChem CID 87647737) has the molecular formula C27H34N5O+ and a molecular weight of 444.60 g/mol. Its IUPAC name is 1,7-dibenzyl-2-(ethoxymethyl)-6-methyl-1-N-propan-2-ylimidazo[4,5-c]pyridin-1-ium-1,4-diamine.

Molecular Properties

Compound Name1,7-dibenzyl-2-(ethoxymethyl)-6-methyl-1-N-propan-2-ylimidazo[4,5-c]pyridin-1-ium-1,4-diamine
PubChem CID87647737
Molecular FormulaC27H34N5O+
Molecular Weight444.60 g/mol
Exact Mass444.28
IUPAC Name1,7-dibenzyl-2-(ethoxymethyl)-6-methyl-1-N-propan-2-ylimidazo[4,5-c]pyridin-1-ium-1,4-diamine
SMILESCCOCC1=Nc2c(N)nc(C)c(Cc3ccccc3)c2[N+]1(Cc1ccccc1)NC(C)C
InChIInChI=1S/C27H34N5O/c1-5-33-18-24-30-25-26(32(24,31-19(2)3)17-22-14-10-7-11-15-22)23(20(4)29-27(25)28)16-21-12-8-6-9-13-21/h6-15,19,31H,5,16-18H2,1-4H3,(H2,28,29)/q+1
InChIKeyCSWONIXAICYRBF-UHFFFAOYSA-N
XLogP5.06
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-dibenzyl-2-(ethoxymethyl)-6-methyl-1-N-propan-2-ylimidazo[4,5-c]pyridin-1-ium-1,4-diamine?
The IUPAC name of 1,7-dibenzyl-2-(ethoxymethyl)-6-methyl-1-N-propan-2-ylimidazo[4,5-c]pyridin-1-ium-1,4-diamine (CID 87647737) is 1,7-dibenzyl-2-(ethoxymethyl)-6-methyl-1-N-propan-2-ylimidazo[4,5-c]pyridin-1-ium-1,4-diamine.
What is the SMILES notation for 1,7-dibenzyl-2-(ethoxymethyl)-6-methyl-1-N-propan-2-ylimidazo[4,5-c]pyridin-1-ium-1,4-diamine?
The canonical SMILES for 1,7-dibenzyl-2-(ethoxymethyl)-6-methyl-1-N-propan-2-ylimidazo[4,5-c]pyridin-1-ium-1,4-diamine is CCOCC1=Nc2c(N)nc(C)c(Cc3ccccc3)c2[N+]1(Cc1ccccc1)NC(C)C.
What is the InChIKey of 1,7-dibenzyl-2-(ethoxymethyl)-6-methyl-1-N-propan-2-ylimidazo[4,5-c]pyridin-1-ium-1,4-diamine?
The InChIKey is CSWONIXAICYRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N5O/c1-5-33-18-24-30-25-26(32(24,31-19(2)3)17-22-14-10-7-11-15-22)23(20(4)29-27(25)28)16-21-12-8-6-9-13-21/h6-15,19,31H,5,16-18H2,1-4H3,(H2,28,29)/q+1.
What are the key properties of 1,7-dibenzyl-2-(ethoxymethyl)-6-methyl-1-N-propan-2-ylimidazo[4,5-c]pyridin-1-ium-1,4-diamine?
1,7-dibenzyl-2-(ethoxymethyl)-6-methyl-1-N-propan-2-ylimidazo[4,5-c]pyridin-1-ium-1,4-diamine has a molecular weight of 444.60 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibenzyl-2-(ethoxymethyl)-6-methyl-1-N-propan-2-ylimidazo[4,5-c]pyridin-1-ium-1,4-diamine is sourced from PubChem (CID 87647737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).