(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxypropan-2-ol

C25H42N2O4+2 — CID 11917804

About (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxypropan-2-ol

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxypropan-2-ol (PubChem CID 11917804) has the molecular formula C25H42N2O4+2 and a molecular weight of 434.62 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxypropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxypropan-2-ol
• PubChem CID: 11917804
• Molecular Formula: C25H42N2O4+2
• Molecular Weight: 434.62 g/mol
• Exact Mass: 434.31
• IUPAC Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxypropan-2-ol
• SMILES: CC(C)[C@H]1CC[C@H](C)[C@@H](OC[C@H](O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1
• InChI: InChI=1S/C25H40N2O4/c1-18(2)21-6-4-19(3)24(13-21)29-16-22(28)15-27-10-8-26(9-11-27)14-20-5-7-23-25(12-20)31-17-30-23/h5,7,12,18-19,21-22,24,28H,4,6,8-11,13-17H2,1-3H3/p+2/t19-,21-,22+,24-/m0/s1
• InChIKey: KFATVLPNODVFKD-KZDDHRSZSA-P
• XLogP: 0.54
• TPSA: 56.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.62
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxypropan-2-ol?

The IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxypropan-2-ol (CID 11917804) is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxypropan-2-ol.

What is the SMILES notation for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxypropan-2-ol?

The canonical SMILES for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxypropan-2-ol is CC(C)[C@H]1CC[C@H](C)[C@@H](OC[C@H](O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1.

What is the InChIKey of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxypropan-2-ol?

The InChIKey is KFATVLPNODVFKD-KZDDHRSZSA-P. The full InChI is InChI=1S/C25H40N2O4/c1-18(2)21-6-4-19(3)24(13-21)29-16-22(28)15-27-10-8-26(9-11-27)14-20-5-7-23-25(12-20)31-17-30-23/h5,7,12,18-19,21-22,24,28H,4,6,8-11,13-17H2,1-3H3/p+2/t19-,21-,22+,24-/m0/s1.

What are the key properties of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxypropan-2-ol?

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxypropan-2-ol has a molecular weight of 434.62 g/mol, XLogP of 0.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 11917804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).