(2R,3R,4S,5R,6S)-4,5-bis[4-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)butoxy]-2-(hydroxymethyl)-6-methoxyoxan-3-ol dichloride

C33H48Cl2N4O6 — CID 11093597

About (2R,3R,4S,5R,6S)-4,5-bis[4-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)butoxy]-2-(hydroxymethyl)-6-methoxyoxan-3-ol dichloride

(2R,3R,4S,5R,6S)-4,5-bis[4-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)butoxy]-2-(hydroxymethyl)-6-methoxyoxan-3-ol dichloride (PubChem CID 11093597) has the molecular formula C33H48Cl2N4O6 and a molecular weight of 667.68 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-4,5-bis[4-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)butoxy]-2-(hydroxymethyl)-6-methoxyoxan-3-ol dichloride.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6S)-4,5-bis[4-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)butoxy]-2-(hydroxymethyl)-6-methoxyoxan-3-ol dichloride
• PubChem CID: 11093597
• Molecular Formula: C33H48Cl2N4O6
• Molecular Weight: 667.68 g/mol
• Exact Mass: 666.30
• IUPAC Name: (2R,3R,4S,5R,6S)-4,5-bis[4-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)butoxy]-2-(hydroxymethyl)-6-methoxyoxan-3-ol dichloride
• SMILES: CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCCCC[n+]2c[nH]c3cc(C)c(C)cc32)[C@H]1OCCCC[n+]1c[nH]c2cc(C)c(C)cc21.[Cl-].[Cl-]
• InChI: InChI=1S/C33H46N4O6.2ClH/c1-21-14-25-27(16-23(21)3)36(19-34-25)10-6-8-12-41-31-30(39)29(18-38)43-33(40-5)32(31)42-13-9-7-11-37-20-35-26-15-22(2)24(4)17-28(26)37;;/h14-17,19-20,29-33,38-39H,6-13,18H2,1-5H3;2*1H/t29-,30-,31+,32-,33+;;/m1../s1
• InChIKey: OYAKYXZZZGRFMF-VGQRTDGFSA-N
• XLogP: -2.78
• TPSA: 116.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.68
LogP ≤ 5	-2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-4,5-bis[4-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)butoxy]-2-(hydroxymethyl)-6-methoxyoxan-3-ol dichloride?

The IUPAC name of (2R,3R,4S,5R,6S)-4,5-bis[4-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)butoxy]-2-(hydroxymethyl)-6-methoxyoxan-3-ol dichloride (CID 11093597) is (2R,3R,4S,5R,6S)-4,5-bis[4-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)butoxy]-2-(hydroxymethyl)-6-methoxyoxan-3-ol dichloride.

What is the SMILES notation for (2R,3R,4S,5R,6S)-4,5-bis[4-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)butoxy]-2-(hydroxymethyl)-6-methoxyoxan-3-ol dichloride?

The canonical SMILES for (2R,3R,4S,5R,6S)-4,5-bis[4-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)butoxy]-2-(hydroxymethyl)-6-methoxyoxan-3-ol dichloride is CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCCCC[n+]2c[nH]c3cc(C)c(C)cc32)[C@H]1OCCCC[n+]1c[nH]c2cc(C)c(C)cc21.[Cl-].[Cl-].

What is the InChIKey of (2R,3R,4S,5R,6S)-4,5-bis[4-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)butoxy]-2-(hydroxymethyl)-6-methoxyoxan-3-ol dichloride?

The InChIKey is OYAKYXZZZGRFMF-VGQRTDGFSA-N. The full InChI is InChI=1S/C33H46N4O6.2ClH/c1-21-14-25-27(16-23(21)3)36(19-34-25)10-6-8-12-41-31-30(39)29(18-38)43-33(40-5)32(31)42-13-9-7-11-37-20-35-26-15-22(2)24(4)17-28(26)37;;/h14-17,19-20,29-33,38-39H,6-13,18H2,1-5H3;2*1H/t29-,30-,31+,32-,33+;;/m1../s1.

What are the key properties of (2R,3R,4S,5R,6S)-4,5-bis[4-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)butoxy]-2-(hydroxymethyl)-6-methoxyoxan-3-ol dichloride?

(2R,3R,4S,5R,6S)-4,5-bis[4-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)butoxy]-2-(hydroxymethyl)-6-methoxyoxan-3-ol dichloride has a molecular weight of 667.68 g/mol, XLogP of -2.78, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6S)-4,5-bis[4-(5,6-dimethyl-3H-benzimidazol-1-ium-1-yl)butoxy]-2-(hydroxymethyl)-6-methoxyoxan-3-ol dichloride is sourced from PubChem (CID 11093597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).