[(3S)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-1-ium-3-yl]methanol

C16H28NO+ — CID 7074559

IUPAC[(3S)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-1-ium-3-yl]methanol
SMILESC=C(C)[C@@H]1CC=C(C[NH+]2CCC[C@H](CO)C2)CC1
InChIInChI=1S/C16H27NO/c1-13(2)16-7-5-14(6-8-16)10-17-9-3-4-15(11-17)12-18/h5,15-16,18H,1,3-4,6-12H2,2H3/p+1/t15-,16+/m0/s1
InChIKeyQQVARLSXVZRUCB-JKSUJKDBSA-O
MW250.41 g/mol
LogP1.58
Rot. Bonds4

About [(3S)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-1-ium-3-yl]methanol

[(3S)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-1-ium-3-yl]methanol (PubChem CID 7074559) has the molecular formula C16H28NO+ and a molecular weight of 250.41 g/mol. Its IUPAC name is [(3S)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-1-ium-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-1-ium-3-yl]methanol
PubChem CID7074559
Molecular FormulaC16H28NO+
Molecular Weight250.41 g/mol
Exact Mass250.22
IUPAC Name[(3S)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-1-ium-3-yl]methanol
SMILESC=C(C)[C@@H]1CC=C(C[NH+]2CCC[C@H](CO)C2)CC1
InChIInChI=1S/C16H27NO/c1-13(2)16-7-5-14(6-8-16)10-17-9-3-4-15(11-17)12-18/h5,15-16,18H,1,3-4,6-12H2,2H3/p+1/t15-,16+/m0/s1
InChIKeyQQVARLSXVZRUCB-JKSUJKDBSA-O
XLogP1.58
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 [(3S)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-1-ium-3-yl]methanol?
The IUPAC name of [(3S)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-1-ium-3-yl]methanol (CID 7074559) is [(3S)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-1-ium-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-1-ium-3-yl]methanol?
The canonical SMILES for [(3S)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-1-ium-3-yl]methanol is C=C(C)[C@@H]1CC=C(C[NH+]2CCC[C@H](CO)C2)CC1.
What is the InChIKey of [(3S)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-1-ium-3-yl]methanol?
The InChIKey is QQVARLSXVZRUCB-JKSUJKDBSA-O. The full InChI is InChI=1S/C16H27NO/c1-13(2)16-7-5-14(6-8-16)10-17-9-3-4-15(11-17)12-18/h5,15-16,18H,1,3-4,6-12H2,2H3/p+1/t15-,16+/m0/s1.
What are the key properties of [(3S)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-1-ium-3-yl]methanol?
[(3S)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-1-ium-3-yl]methanol has a molecular weight of 250.41 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-1-ium-3-yl]methanol is sourced from PubChem (CID 7074559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).