2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[2,2-bis[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]methyl]butoxy]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane

C46H96N4O24 — CID 162101956

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[2,2-bis[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]methyl]butoxy]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane

2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[2,2-bis[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]methyl]butoxy]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane (PubChem CID 162101956) has the molecular formula C46H96N4O24 and a molecular weight of 1089.28 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[2,2-bis[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]methyl]butoxy]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[2,2-bis[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]methyl]butoxy]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane
• PubChem CID: 162101956
• Molecular Formula: C46H96N4O24
• Molecular Weight: 1089.28 g/mol
• Exact Mass: 1088.64
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[2,2-bis[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]methyl]butoxy]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane
• SMILES: CCC(COCC(O)CNC(CO)(CO)CO)(COCC(O)CNC(CO)(CO)CO)COCC(O)CNC(CO)(CO)CO.CCC(COCC1CO1)(COCC1CO1)COCC1CO1.NC(CO)(CO)CO
• InChI: InChI=1S/C27H59N3O15.C15H26O6.C4H11NO3/c1-2-24(18-43-6-21(40)3-28-25(9-31,10-32)11-33,19-44-7-22(41)4-29-26(12-34,13-35)14-36)20-45-8-23(42)5-30-27(15-37,16-38)17-39;1-2-15(9-16-3-12-6-19-12,10-17-4-13-7-20-13)11-18-5-14-8-21-14;5-4(1-6,2-7)3-8/h21-23,28-42H,2-20H2,1H3;12-14H,2-11H2,1H3;6-8H,1-3,5H2
• InChIKey: ZEZVIVLBKBKHAB-UHFFFAOYSA-N
• XLogP: -9.28
• TPSA: 458.53 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 47
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.28
LogP ≤ 5	-9.28
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[2,2-bis[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]methyl]butoxy]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane?

The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[2,2-bis[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]methyl]butoxy]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane (CID 162101956) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[2,2-bis[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]methyl]butoxy]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane.

What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[2,2-bis[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]methyl]butoxy]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane?

The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[2,2-bis[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]methyl]butoxy]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane is CCC(COCC(O)CNC(CO)(CO)CO)(COCC(O)CNC(CO)(CO)CO)COCC(O)CNC(CO)(CO)CO.CCC(COCC1CO1)(COCC1CO1)COCC1CO1.NC(CO)(CO)CO.

What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[2,2-bis[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]methyl]butoxy]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane?

The InChIKey is ZEZVIVLBKBKHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H59N3O15.C15H26O6.C4H11NO3/c1-2-24(18-43-6-21(40)3-28-25(9-31,10-32)11-33,19-44-7-22(41)4-29-26(12-34,13-35)14-36)20-45-8-23(42)5-30-27(15-37,16-38)17-39;1-2-15(9-16-3-12-6-19-12,10-17-4-13-7-20-13)11-18-5-14-8-21-14;5-4(1-6,2-7)3-8/h21-23,28-42H,2-20H2,1H3;12-14H,2-11H2,1H3;6-8H,1-3,5H2.

What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[2,2-bis[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]methyl]butoxy]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane?

2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[2,2-bis[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]methyl]butoxy]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane has a molecular weight of 1089.28 g/mol, XLogP of -9.28, 47 rotatable bonds, 19 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[2,2-bis[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]methyl]butoxy]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane is sourced from PubChem (CID 162101956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).