[(1R)-cyclohex-3-en-1-yl]methyl-[(2R)-2-hydroxypropyl]-[(2S)-2-hydroxypropyl]azanium

C13H26NO2+ — CID 7302621

IUPAC[(1R)-cyclohex-3-en-1-yl]methyl-[(2R)-2-hydroxypropyl]-[(2S)-2-hydroxypropyl]azanium
SMILESC[C@H](O)C[NH+](C[C@H]1CC=CCC1)C[C@@H](C)O
InChIInChI=1S/C13H25NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-4,11-13,15-16H,5-10H2,1-2H3/p+1/t11-,12+,13-/m0/s1
InChIKeyOBFTVZRVSNHQDB-XQQFMLRXSA-O
MW228.36 g/mol
LogP-0.01
Rot. Bonds6

About [(1R)-cyclohex-3-en-1-yl]methyl-[(2R)-2-hydroxypropyl]-[(2S)-2-hydroxypropyl]azanium

[(1R)-cyclohex-3-en-1-yl]methyl-[(2R)-2-hydroxypropyl]-[(2S)-2-hydroxypropyl]azanium (PubChem CID 7302621) has the molecular formula C13H26NO2+ and a molecular weight of 228.36 g/mol. Its IUPAC name is [(1R)-cyclohex-3-en-1-yl]methyl-[(2R)-2-hydroxypropyl]-[(2S)-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name[(1R)-cyclohex-3-en-1-yl]methyl-[(2R)-2-hydroxypropyl]-[(2S)-2-hydroxypropyl]azanium
PubChem CID7302621
Molecular FormulaC13H26NO2+
Molecular Weight228.36 g/mol
Exact Mass228.20
IUPAC Name[(1R)-cyclohex-3-en-1-yl]methyl-[(2R)-2-hydroxypropyl]-[(2S)-2-hydroxypropyl]azanium
SMILESC[C@H](O)C[NH+](C[C@H]1CC=CCC1)C[C@@H](C)O
InChIInChI=1S/C13H25NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-4,11-13,15-16H,5-10H2,1-2H3/p+1/t11-,12+,13-/m0/s1
InChIKeyOBFTVZRVSNHQDB-XQQFMLRXSA-O
XLogP-0.01
TPSA44.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 5-0.01
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 [(1R)-cyclohex-3-en-1-yl]methyl-[(2R)-2-hydroxypropyl]-[(2S)-2-hydroxypropyl]azanium?
The IUPAC name of [(1R)-cyclohex-3-en-1-yl]methyl-[(2R)-2-hydroxypropyl]-[(2S)-2-hydroxypropyl]azanium (CID 7302621) is [(1R)-cyclohex-3-en-1-yl]methyl-[(2R)-2-hydroxypropyl]-[(2S)-2-hydroxypropyl]azanium.
What is the SMILES notation for [(1R)-cyclohex-3-en-1-yl]methyl-[(2R)-2-hydroxypropyl]-[(2S)-2-hydroxypropyl]azanium?
The canonical SMILES for [(1R)-cyclohex-3-en-1-yl]methyl-[(2R)-2-hydroxypropyl]-[(2S)-2-hydroxypropyl]azanium is C[C@H](O)C[NH+](C[C@H]1CC=CCC1)C[C@@H](C)O.
What is the InChIKey of [(1R)-cyclohex-3-en-1-yl]methyl-[(2R)-2-hydroxypropyl]-[(2S)-2-hydroxypropyl]azanium?
The InChIKey is OBFTVZRVSNHQDB-XQQFMLRXSA-O. The full InChI is InChI=1S/C13H25NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-4,11-13,15-16H,5-10H2,1-2H3/p+1/t11-,12+,13-/m0/s1.
What are the key properties of [(1R)-cyclohex-3-en-1-yl]methyl-[(2R)-2-hydroxypropyl]-[(2S)-2-hydroxypropyl]azanium?
[(1R)-cyclohex-3-en-1-yl]methyl-[(2R)-2-hydroxypropyl]-[(2S)-2-hydroxypropyl]azanium has a molecular weight of 228.36 g/mol, XLogP of -0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-cyclohex-3-en-1-yl]methyl-[(2R)-2-hydroxypropyl]-[(2S)-2-hydroxypropyl]azanium is sourced from PubChem (CID 7302621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).