[(1S)-cyclohex-3-en-1-yl]methyl-bis(2-hydroxyethyl)azanium

C11H22NO2+ — CID 2056889

IUPAC[(1S)-cyclohex-3-en-1-yl]methyl-bis(2-hydroxyethyl)azanium
SMILESOCC[NH+](CCO)C[C@@H]1CC=CCC1
InChIInChI=1S/C11H21NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-2,11,13-14H,3-10H2/p+1/t11-/m1/s1
InChIKeyHGUDHCKQWSFJIO-LLVKDONJSA-O
MW200.30 g/mol
LogP-0.79
Rot. Bonds6

About [(1S)-cyclohex-3-en-1-yl]methyl-bis(2-hydroxyethyl)azanium

[(1S)-cyclohex-3-en-1-yl]methyl-bis(2-hydroxyethyl)azanium (PubChem CID 2056889) has the molecular formula C11H22NO2+ and a molecular weight of 200.30 g/mol. Its IUPAC name is [(1S)-cyclohex-3-en-1-yl]methyl-bis(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name[(1S)-cyclohex-3-en-1-yl]methyl-bis(2-hydroxyethyl)azanium
PubChem CID2056889
Molecular FormulaC11H22NO2+
Molecular Weight200.30 g/mol
Exact Mass200.16
IUPAC Name[(1S)-cyclohex-3-en-1-yl]methyl-bis(2-hydroxyethyl)azanium
SMILESOCC[NH+](CCO)C[C@@H]1CC=CCC1
InChIInChI=1S/C11H21NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-2,11,13-14H,3-10H2/p+1/t11-/m1/s1
InChIKeyHGUDHCKQWSFJIO-LLVKDONJSA-O
XLogP-0.79
TPSA44.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-cyclohex-3-en-1-yl]methyl-bis(2-hydroxyethyl)azanium?
The IUPAC name of [(1S)-cyclohex-3-en-1-yl]methyl-bis(2-hydroxyethyl)azanium (CID 2056889) is [(1S)-cyclohex-3-en-1-yl]methyl-bis(2-hydroxyethyl)azanium.
What is the SMILES notation for [(1S)-cyclohex-3-en-1-yl]methyl-bis(2-hydroxyethyl)azanium?
The canonical SMILES for [(1S)-cyclohex-3-en-1-yl]methyl-bis(2-hydroxyethyl)azanium is OCC[NH+](CCO)C[C@@H]1CC=CCC1.
What is the InChIKey of [(1S)-cyclohex-3-en-1-yl]methyl-bis(2-hydroxyethyl)azanium?
The InChIKey is HGUDHCKQWSFJIO-LLVKDONJSA-O. The full InChI is InChI=1S/C11H21NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-2,11,13-14H,3-10H2/p+1/t11-/m1/s1.
What are the key properties of [(1S)-cyclohex-3-en-1-yl]methyl-bis(2-hydroxyethyl)azanium?
[(1S)-cyclohex-3-en-1-yl]methyl-bis(2-hydroxyethyl)azanium has a molecular weight of 200.30 g/mol, XLogP of -0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-cyclohex-3-en-1-yl]methyl-bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 2056889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).