methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboximidate

C33H44N6O2+2 — CID 155029464

IUPACmethyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboximidate
SMILESCCc1cc(Cc2cc(C)c(/N=C(\OC)c3n(C)cc[n+]3C)c(CC)c2)cc(C)c1/N=C(\OC)c1n(C)cc[n+]1C
InChIInChI=1S/C33H44N6O2/c1-11-26-20-24(17-22(3)28(26)34-30(40-9)32-36(5)13-14-37(32)6)19-25-18-23(4)29(27(12-2)21-25)35-31(41-10)33-38(7)15-16-39(33)8/h13-18,20-21H,11-12,19H2,1-10H3/q+2/b34-30-,35-31-
InChIKeyCMHUWGHSVNIFFT-NRXMAPPISA-N
MW556.76 g/mol
LogP4.79
Rot. Bonds8

About methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboximidate

methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboximidate (PubChem CID 155029464) has the molecular formula C33H44N6O2+2 and a molecular weight of 556.76 g/mol. Its IUPAC name is methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboximidate.

Molecular Properties

Compound Namemethyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboximidate
PubChem CID155029464
Molecular FormulaC33H44N6O2+2
Molecular Weight556.76 g/mol
Exact Mass556.35
IUPAC Namemethyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboximidate
SMILESCCc1cc(Cc2cc(C)c(/N=C(\OC)c3n(C)cc[n+]3C)c(CC)c2)cc(C)c1/N=C(\OC)c1n(C)cc[n+]1C
InChIInChI=1S/C33H44N6O2/c1-11-26-20-24(17-22(3)28(26)34-30(40-9)32-36(5)13-14-37(32)6)19-25-18-23(4)29(27(12-2)21-25)35-31(41-10)33-38(7)15-16-39(33)8/h13-18,20-21H,11-12,19H2,1-10H3/q+2/b34-30-,35-31-
InChIKeyCMHUWGHSVNIFFT-NRXMAPPISA-N
XLogP4.79
TPSA60.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.76
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboximidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboximidate?
The IUPAC name of methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboximidate (CID 155029464) is methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboximidate.
What is the SMILES notation for methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboximidate?
The canonical SMILES for methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboximidate is CCc1cc(Cc2cc(C)c(/N=C(\OC)c3n(C)cc[n+]3C)c(CC)c2)cc(C)c1/N=C(\OC)c1n(C)cc[n+]1C.
What is the InChIKey of methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboximidate?
The InChIKey is CMHUWGHSVNIFFT-NRXMAPPISA-N. The full InChI is InChI=1S/C33H44N6O2/c1-11-26-20-24(17-22(3)28(26)34-30(40-9)32-36(5)13-14-37(32)6)19-25-18-23(4)29(27(12-2)21-25)35-31(41-10)33-38(7)15-16-39(33)8/h13-18,20-21H,11-12,19H2,1-10H3/q+2/b34-30-,35-31-.
What are the key properties of methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboximidate?
methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboximidate has a molecular weight of 556.76 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboximidate is sourced from PubChem (CID 155029464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).