[2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[4-(dimethylamino)butyl-dimethylazaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-[2-(dimethylamino)ethyl]-dimethylazanium dichloride

C48H88Cl2N4O4 — CID 158591206

About [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[4-(dimethylamino)butyl-dimethylazaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-[2-(dimethylamino)ethyl]-dimethylazanium dichloride

[2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[4-(dimethylamino)butyl-dimethylazaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-[2-(dimethylamino)ethyl]-dimethylazanium dichloride (PubChem CID 158591206) has the molecular formula C48H88Cl2N4O4 and a molecular weight of 856.16 g/mol. Its IUPAC name is [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[4-(dimethylamino)butyl-dimethylazaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-[2-(dimethylamino)ethyl]-dimethylazanium dichloride.

Molecular Properties

• Compound Name: [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[4-(dimethylamino)butyl-dimethylazaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-[2-(dimethylamino)ethyl]-dimethylazanium dichloride
• PubChem CID: 158591206
• Molecular Formula: C48H88Cl2N4O4
• Molecular Weight: 856.16 g/mol
• Exact Mass: 854.62
• IUPAC Name: [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[4-(dimethylamino)butyl-dimethylazaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-[2-(dimethylamino)ethyl]-dimethylazanium dichloride
• SMILES: C=C(C)C1CC[C@]2(COC(=O)C[N+](C)(C)CCCCN(C)C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)C[N+](C)(C)CCN(C)C)C(C)(C)C5CC[C@]43C)C12.[Cl-].[Cl-]
• InChI: InChI=1S/C48H88N4O4.2ClH/c1-35(2)36-20-25-48(34-55-41(53)32-51(12,13)30-17-16-28-49(8)9)27-26-46(6)37(43(36)48)18-19-39-45(5)23-22-40(44(3,4)38(45)21-24-47(39,46)7)56-42(54)33-52(14,15)31-29-50(10)11;;/h36-40,43H,1,16-34H2,2-15H3;2*1H/q+2;;/p-2/t36?,37?,38?,39?,40-,43?,45-,46+,47+,48+;;/m0../s1
• InChIKey: FEZNCQZXAVUIGS-CGTCGNBGSA-L
• XLogP: 2.16
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	856.16
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[4-(dimethylamino)butyl-dimethylazaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-[2-(dimethylamino)ethyl]-dimethylazanium dichloride?

The IUPAC name of [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[4-(dimethylamino)butyl-dimethylazaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-[2-(dimethylamino)ethyl]-dimethylazanium dichloride (CID 158591206) is [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[4-(dimethylamino)butyl-dimethylazaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-[2-(dimethylamino)ethyl]-dimethylazanium dichloride.

What is the SMILES notation for [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[4-(dimethylamino)butyl-dimethylazaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-[2-(dimethylamino)ethyl]-dimethylazanium dichloride?

The canonical SMILES for [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[4-(dimethylamino)butyl-dimethylazaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-[2-(dimethylamino)ethyl]-dimethylazanium dichloride is C=C(C)C1CC[C@]2(COC(=O)C[N+](C)(C)CCCCN(C)C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)C[N+](C)(C)CCN(C)C)C(C)(C)C5CC[C@]43C)C12.[Cl-].[Cl-].

What is the InChIKey of [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[4-(dimethylamino)butyl-dimethylazaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-[2-(dimethylamino)ethyl]-dimethylazanium dichloride?

The InChIKey is FEZNCQZXAVUIGS-CGTCGNBGSA-L. The full InChI is InChI=1S/C48H88N4O4.2ClH/c1-35(2)36-20-25-48(34-55-41(53)32-51(12,13)30-17-16-28-49(8)9)27-26-46(6)37(43(36)48)18-19-39-45(5)23-22-40(44(3,4)38(45)21-24-47(39,46)7)56-42(54)33-52(14,15)31-29-50(10)11;;/h36-40,43H,1,16-34H2,2-15H3;2*1H/q+2;;/p-2/t36?,37?,38?,39?,40-,43?,45-,46+,47+,48+;;/m0../s1.

What are the key properties of [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[4-(dimethylamino)butyl-dimethylazaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-[2-(dimethylamino)ethyl]-dimethylazanium dichloride?

[2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[4-(dimethylamino)butyl-dimethylazaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-[2-(dimethylamino)ethyl]-dimethylazanium dichloride has a molecular weight of 856.16 g/mol, XLogP of 2.16, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1R,3aS,5aR,5bR,9S,11aR)-3a-[[2-[4-(dimethylamino)butyl-dimethylazaniumyl]acetyl]oxymethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxoethyl]-[2-(dimethylamino)ethyl]-dimethylazanium dichloride is sourced from PubChem (CID 158591206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).