(2R)-1-hydroxy-2,4,7-trimethyl-4-propan-2-yl-1-aza-4-azoniaspiro[4.5]decan-3-one

C14H27N2O2+ — CID 54229268

IUPAC(2R)-1-hydroxy-2,4,7-trimethyl-4-propan-2-yl-1-aza-4-azoniaspiro[4.5]decan-3-one
SMILESCC1CCCC2(C1)N(O)[C@H](C)C(=O)[N+]2(C)C(C)C
InChIInChI=1S/C14H27N2O2/c1-10(2)16(5)13(17)12(4)15(18)14(16)8-6-7-11(3)9-14/h10-12,18H,6-9H2,1-5H3/q+1/t11?,12-,14?,16?/m1/s1
InChIKeyKPDKRSQVHSQXMG-GOEWELSOSA-N
MW255.38 g/mol
LogP2.37
Rot. Bonds1

About (2R)-1-hydroxy-2,4,7-trimethyl-4-propan-2-yl-1-aza-4-azoniaspiro[4.5]decan-3-one

(2R)-1-hydroxy-2,4,7-trimethyl-4-propan-2-yl-1-aza-4-azoniaspiro[4.5]decan-3-one (PubChem CID 54229268) has the molecular formula C14H27N2O2+ and a molecular weight of 255.38 g/mol. Its IUPAC name is (2R)-1-hydroxy-2,4,7-trimethyl-4-propan-2-yl-1-aza-4-azoniaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2R)-1-hydroxy-2,4,7-trimethyl-4-propan-2-yl-1-aza-4-azoniaspiro[4.5]decan-3-one
PubChem CID54229268
Molecular FormulaC14H27N2O2+
Molecular Weight255.38 g/mol
Exact Mass255.21
IUPAC Name(2R)-1-hydroxy-2,4,7-trimethyl-4-propan-2-yl-1-aza-4-azoniaspiro[4.5]decan-3-one
SMILESCC1CCCC2(C1)N(O)[C@H](C)C(=O)[N+]2(C)C(C)C
InChIInChI=1S/C14H27N2O2/c1-10(2)16(5)13(17)12(4)15(18)14(16)8-6-7-11(3)9-14/h10-12,18H,6-9H2,1-5H3/q+1/t11?,12-,14?,16?/m1/s1
InChIKeyKPDKRSQVHSQXMG-GOEWELSOSA-N
XLogP2.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-hydroxy-2,4,7-trimethyl-4-propan-2-yl-1-aza-4-azoniaspiro[4.5]decan-3-one?
The IUPAC name of (2R)-1-hydroxy-2,4,7-trimethyl-4-propan-2-yl-1-aza-4-azoniaspiro[4.5]decan-3-one (CID 54229268) is (2R)-1-hydroxy-2,4,7-trimethyl-4-propan-2-yl-1-aza-4-azoniaspiro[4.5]decan-3-one.
What is the SMILES notation for (2R)-1-hydroxy-2,4,7-trimethyl-4-propan-2-yl-1-aza-4-azoniaspiro[4.5]decan-3-one?
The canonical SMILES for (2R)-1-hydroxy-2,4,7-trimethyl-4-propan-2-yl-1-aza-4-azoniaspiro[4.5]decan-3-one is CC1CCCC2(C1)N(O)[C@H](C)C(=O)[N+]2(C)C(C)C.
What is the InChIKey of (2R)-1-hydroxy-2,4,7-trimethyl-4-propan-2-yl-1-aza-4-azoniaspiro[4.5]decan-3-one?
The InChIKey is KPDKRSQVHSQXMG-GOEWELSOSA-N. The full InChI is InChI=1S/C14H27N2O2/c1-10(2)16(5)13(17)12(4)15(18)14(16)8-6-7-11(3)9-14/h10-12,18H,6-9H2,1-5H3/q+1/t11?,12-,14?,16?/m1/s1.
What are the key properties of (2R)-1-hydroxy-2,4,7-trimethyl-4-propan-2-yl-1-aza-4-azoniaspiro[4.5]decan-3-one?
(2R)-1-hydroxy-2,4,7-trimethyl-4-propan-2-yl-1-aza-4-azoniaspiro[4.5]decan-3-one has a molecular weight of 255.38 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-hydroxy-2,4,7-trimethyl-4-propan-2-yl-1-aza-4-azoniaspiro[4.5]decan-3-one is sourced from PubChem (CID 54229268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).