4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]phenol

C16H24NO+ — CID 11904775

IUPAC4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]phenol
SMILESOc1ccc(C[NH+]2CCC[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C16H23NO/c18-15-9-7-13(8-10-15)12-17-11-3-5-14-4-1-2-6-16(14)17/h7-10,14,16,18H,1-6,11-12H2/p+1/t14-,16-/m0/s1
InChIKeyLPZZGKAOEYRCGK-HOCLYGCPSA-O
MW246.37 g/mol
LogP2.13
Rot. Bonds2

About 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]phenol

4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]phenol (PubChem CID 11904775) has the molecular formula C16H24NO+ and a molecular weight of 246.37 g/mol. Its IUPAC name is 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]phenol
PubChem CID11904775
Molecular FormulaC16H24NO+
Molecular Weight246.37 g/mol
Exact Mass246.19
IUPAC Name4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]phenol
SMILESOc1ccc(C[NH+]2CCC[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C16H23NO/c18-15-9-7-13(8-10-15)12-17-11-3-5-14-4-1-2-6-16(14)17/h7-10,14,16,18H,1-6,11-12H2/p+1/t14-,16-/m0/s1
InChIKeyLPZZGKAOEYRCGK-HOCLYGCPSA-O
XLogP2.13
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]phenol?
The IUPAC name of 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]phenol (CID 11904775) is 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]phenol.
What is the SMILES notation for 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]phenol?
The canonical SMILES for 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]phenol is Oc1ccc(C[NH+]2CCC[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]phenol?
The InChIKey is LPZZGKAOEYRCGK-HOCLYGCPSA-O. The full InChI is InChI=1S/C16H23NO/c18-15-9-7-13(8-10-15)12-17-11-3-5-14-4-1-2-6-16(14)17/h7-10,14,16,18H,1-6,11-12H2/p+1/t14-,16-/m0/s1.
What are the key properties of 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]phenol?
4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]phenol has a molecular weight of 246.37 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]phenol is sourced from PubChem (CID 11904775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).