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

C32H48Cl2N4O5 — CID 175023173

IUPACbis(5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinolin-8-ol);hydrate;dihydrochloride
SMILESCCC(NC(C)C)C(O)c1ccc(O)c2ncccc12.CCC(NC(C)C)C(O)c1ccc(O)c2ncccc12.Cl.Cl.O
InChIInChI=1S/2C16H22N2O2.2ClH.H2O/c2*1-4-13(18-10(2)3)16(20)12-7-8-14(19)15-11(12)6-5-9-17-15;;;/h2*5-10,13,16,18-20H,4H2,1-3H3;2*1H;1H2
InChIKeyKGQDYJNYUFGIIT-UHFFFAOYSA-N
MW639.67 g/mol
LogP5.52
Rot. Bonds10

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

bis(5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinolin-8-ol);hydrate;dihydrochloride (PubChem CID 175023173) has the molecular formula C32H48Cl2N4O5 and a molecular weight of 639.67 g/mol. Its IUPAC name is bis(5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinolin-8-ol);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis(5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinolin-8-ol);hydrate;dihydrochloride
PubChem CID175023173
Molecular FormulaC32H48Cl2N4O5
Molecular Weight639.67 g/mol
Exact Mass638.30
IUPAC Namebis(5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinolin-8-ol);hydrate;dihydrochloride
SMILESCCC(NC(C)C)C(O)c1ccc(O)c2ncccc12.CCC(NC(C)C)C(O)c1ccc(O)c2ncccc12.Cl.Cl.O
InChIInChI=1S/2C16H22N2O2.2ClH.H2O/c2*1-4-13(18-10(2)3)16(20)12-7-8-14(19)15-11(12)6-5-9-17-15;;;/h2*5-10,13,16,18-20H,4H2,1-3H3;2*1H;1H2
InChIKeyKGQDYJNYUFGIIT-UHFFFAOYSA-N
XLogP5.52
TPSA162.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.67
LogP ≤ 55.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinolin-8-ol);hydrate;dihydrochloride?
The IUPAC name of bis(5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinolin-8-ol);hydrate;dihydrochloride (CID 175023173) is bis(5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinolin-8-ol);hydrate;dihydrochloride.
What is the SMILES notation for bis(5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinolin-8-ol);hydrate;dihydrochloride?
The canonical SMILES for bis(5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinolin-8-ol);hydrate;dihydrochloride is CCC(NC(C)C)C(O)c1ccc(O)c2ncccc12.CCC(NC(C)C)C(O)c1ccc(O)c2ncccc12.Cl.Cl.O.
What is the InChIKey of bis(5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinolin-8-ol);hydrate;dihydrochloride?
The InChIKey is KGQDYJNYUFGIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H22N2O2.2ClH.H2O/c2*1-4-13(18-10(2)3)16(20)12-7-8-14(19)15-11(12)6-5-9-17-15;;;/h2*5-10,13,16,18-20H,4H2,1-3H3;2*1H;1H2.
What are the key properties of bis(5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinolin-8-ol);hydrate;dihydrochloride?
bis(5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinolin-8-ol);hydrate;dihydrochloride has a molecular weight of 639.67 g/mol, XLogP of 5.52, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[1-hydroxy-2-(propan-2-ylamino)butyl]quinolin-8-ol);hydrate;dihydrochloride is sourced from PubChem (CID 175023173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).