bis(8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one);hydrate;dihydrochloride

C32H48Cl2N4O7 — CID 66958037

About bis(8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one);hydrate;dihydrochloride

bis(8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one);hydrate;dihydrochloride (PubChem CID 66958037) has the molecular formula C32H48Cl2N4O7 and a molecular weight of 671.66 g/mol. Its IUPAC name is bis(8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one);hydrate;dihydrochloride.

Molecular Properties

• Compound Name: bis(8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one);hydrate;dihydrochloride
• PubChem CID: 66958037
• Molecular Formula: C32H48Cl2N4O7
• Molecular Weight: 671.66 g/mol
• Exact Mass: 670.29
• IUPAC Name: bis(8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one);hydrate;dihydrochloride
• SMILES: CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12.CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl.Cl.O
• InChI: InChI=1S/2C16H22N2O3.2ClH.H2O/c2*1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;;;/h2*5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);2*1H;1H2
• InChIKey: RZKAQAPBCFPJTK-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 202.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.66
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of bis(8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one);hydrate;dihydrochloride?

The IUPAC name of bis(8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one);hydrate;dihydrochloride (CID 66958037) is bis(8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one);hydrate;dihydrochloride.

What is the SMILES notation for bis(8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one);hydrate;dihydrochloride?

The canonical SMILES for bis(8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one);hydrate;dihydrochloride is CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12.CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl.Cl.O.

What is the InChIKey of bis(8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one);hydrate;dihydrochloride?

The InChIKey is RZKAQAPBCFPJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H22N2O3.2ClH.H2O/c2*1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;;;/h2*5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);2*1H;1H2.

What are the key properties of bis(8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one);hydrate;dihydrochloride?

bis(8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one);hydrate;dihydrochloride has a molecular weight of 671.66 g/mol, XLogP of 4.11, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one);hydrate;dihydrochloride is sourced from PubChem (CID 66958037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).