N'-[[1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-2-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]oxan-2-yl]-1-methylpyrazol-2-ium-5-yl]phenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

C52H75N12O4+ — CID 123963977

About N'-[[1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-2-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]oxan-2-yl]-1-methylpyrazol-2-ium-5-yl]phenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

N'-[[1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-2-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]oxan-2-yl]-1-methylpyrazol-2-ium-5-yl]phenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 123963977) has the molecular formula C52H75N12O4+ and a molecular weight of 932.25 g/mol. Its IUPAC name is N'-[[1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-2-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]oxan-2-yl]-1-methylpyrazol-2-ium-5-yl]phenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-2-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]oxan-2-yl]-1-methylpyrazol-2-ium-5-yl]phenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
• PubChem CID: 123963977
• Molecular Formula: C52H75N12O4+
• Molecular Weight: 932.25 g/mol
• Exact Mass: 931.60
• IUPAC Name: N'-[[1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-2-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]oxan-2-yl]-1-methylpyrazol-2-ium-5-yl]phenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
• SMILES: CC(C)Oc1ccc(-c2nn(CCC(C)Oc3ccc(-c4c(CN(C)CCN)c[n+](C5CC(Oc6ccc(-c7[nH]ncc7CN(C)CCN)cc6)CCO5)n4C)cc3)cc2CN(C)CCN)cc1
• InChI: InChI=1S/C52H75N12O4/c1-37(2)66-45-14-10-40(11-15-45)51-43(33-60(5)27-23-54)35-63(58-51)25-20-38(3)67-46-18-12-41(13-19-46)52-44(34-61(6)28-24-55)36-64(62(52)7)49-30-48(21-29-65-49)68-47-16-8-39(9-17-47)50-42(31-56-57-50)32-59(4)26-22-53/h8-19,31,35-38,48-49H,20-30,32-34,53-55H2,1-7H3,(H,56,57)/q+1
• InChIKey: BDHVJCYKRSWYAV-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 180.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.25
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-2-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]oxan-2-yl]-1-methylpyrazol-2-ium-5-yl]phenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?

The IUPAC name of N'-[[1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-2-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]oxan-2-yl]-1-methylpyrazol-2-ium-5-yl]phenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (CID 123963977) is N'-[[1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-2-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]oxan-2-yl]-1-methylpyrazol-2-ium-5-yl]phenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.

What is the SMILES notation for N'-[[1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-2-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]oxan-2-yl]-1-methylpyrazol-2-ium-5-yl]phenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?

The canonical SMILES for N'-[[1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-2-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]oxan-2-yl]-1-methylpyrazol-2-ium-5-yl]phenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is CC(C)Oc1ccc(-c2nn(CCC(C)Oc3ccc(-c4c(CN(C)CCN)c[n+](C5CC(Oc6ccc(-c7[nH]ncc7CN(C)CCN)cc6)CCO5)n4C)cc3)cc2CN(C)CCN)cc1.

What is the InChIKey of N'-[[1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-2-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]oxan-2-yl]-1-methylpyrazol-2-ium-5-yl]phenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?

The InChIKey is BDHVJCYKRSWYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H75N12O4/c1-37(2)66-45-14-10-40(11-15-45)51-43(33-60(5)27-23-54)35-63(58-51)25-20-38(3)67-46-18-12-41(13-19-46)52-44(34-61(6)28-24-55)36-64(62(52)7)49-30-48(21-29-65-49)68-47-16-8-39(9-17-47)50-42(31-56-57-50)32-59(4)26-22-53/h8-19,31,35-38,48-49H,20-30,32-34,53-55H2,1-7H3,(H,56,57)/q+1.

What are the key properties of N'-[[1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-2-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]oxan-2-yl]-1-methylpyrazol-2-ium-5-yl]phenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?

N'-[[1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-2-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]oxan-2-yl]-1-methylpyrazol-2-ium-5-yl]phenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 932.25 g/mol, XLogP of 5.81, 25 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[1-[3-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-2-[4-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]oxan-2-yl]-1-methylpyrazol-2-ium-5-yl]phenoxy]butyl]-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 123963977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).