1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride

C60H80ClN5O6 — CID 159202032

About 1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride

1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride (PubChem CID 159202032) has the molecular formula C60H80ClN5O6 and a molecular weight of 1002.78 g/mol. Its IUPAC name is 1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride.

Molecular Properties

• Compound Name: 1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride
• PubChem CID: 159202032
• Molecular Formula: C60H80ClN5O6
• Molecular Weight: 1002.78 g/mol
• Exact Mass: 1001.58
• IUPAC Name: 1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride
• SMILES: CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2.Cc1ccc(-c2ccc3c(c2)CC(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CC3)cc1.[Cl-]
• InChI: InChI=1S/C32H38N2O2.C28H41N3O4.ClH/c1-23-4-8-25(9-5-23)27-12-10-26-11-13-28(21-29(26)20-27)32(35)33-30-14-6-24(7-15-30)22-34(2,3)31-16-18-36-19-17-31;1-2-3-13-31-26(32)23(18-21-7-5-4-6-8-21)29-27(33)28(31)11-14-30(15-12-28)20-22-9-10-24-25(19-22)35-17-16-34-24;/h4-10,12,14-15,20,28,31H,11,13,16-19,21-22H2,1-3H3;9-10,19,21,23H,2-8,11-18,20H2,1H3,(H,29,33);1H
• InChIKey: XINVBVJFLALKGL-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.78
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride?

The IUPAC name of 1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride (CID 159202032) is 1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride.

What is the SMILES notation for 1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride?

The canonical SMILES for 1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride is CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2.Cc1ccc(-c2ccc3c(c2)CC(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CC3)cc1.[Cl-].

What is the InChIKey of 1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride?

The InChIKey is XINVBVJFLALKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O2.C28H41N3O4.ClH/c1-23-4-8-25(9-5-23)27-12-10-26-11-13-28(21-29(26)20-27)32(35)33-30-14-6-24(7-15-30)22-34(2,3)31-16-18-36-19-17-31;1-2-3-13-31-26(32)23(18-21-7-5-4-6-8-21)29-27(33)28(31)11-14-30(15-12-28)20-22-9-10-24-25(19-22)35-17-16-34-24;/h4-10,12,14-15,20,28,31H,11,13,16-19,21-22H2,1-3H3;9-10,19,21,23H,2-8,11-18,20H2,1H3,(H,29,33);1H.

What are the key properties of 1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride?

1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride has a molecular weight of 1002.78 g/mol, XLogP of 7.05, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-(cyclohexylmethyl)-9-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dimethyl-[[4-[[7-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]phenyl]methyl]-(oxan-4-yl)azanium;chloride is sourced from PubChem (CID 159202032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).