4-[(2R,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-1-ium-6-yl]hepta-1,6-dien-4-ol

C18H28NO+ — CID 7567324

IUPAC4-[(2R,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-1-ium-6-yl]hepta-1,6-dien-4-ol
SMILESC=CC[C@@H]1CC=C[C@@](CC=C)(C(O)(CC=C)CC=C)[NH2+]1
InChIInChI=1S/C18H27NO/c1-5-10-16-11-9-15-17(19-16,12-6-2)18(20,13-7-3)14-8-4/h5-9,15-16,19-20H,1-4,10-14H2/p+1/t16-,17+/m1/s1
InChIKeyAGDLMXLWDBLZLG-SJORKVTESA-O
MW274.43 g/mol
LogP2.65
Rot. Bonds9

About 4-[(2R,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-1-ium-6-yl]hepta-1,6-dien-4-ol

4-[(2R,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-1-ium-6-yl]hepta-1,6-dien-4-ol (PubChem CID 7567324) has the molecular formula C18H28NO+ and a molecular weight of 274.43 g/mol. Its IUPAC name is 4-[(2R,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-1-ium-6-yl]hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-[(2R,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-1-ium-6-yl]hepta-1,6-dien-4-ol
PubChem CID7567324
Molecular FormulaC18H28NO+
Molecular Weight274.43 g/mol
Exact Mass274.22
IUPAC Name4-[(2R,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-1-ium-6-yl]hepta-1,6-dien-4-ol
SMILESC=CC[C@@H]1CC=C[C@@](CC=C)(C(O)(CC=C)CC=C)[NH2+]1
InChIInChI=1S/C18H27NO/c1-5-10-16-11-9-15-17(19-16,12-6-2)18(20,13-7-3)14-8-4/h5-9,15-16,19-20H,1-4,10-14H2/p+1/t16-,17+/m1/s1
InChIKeyAGDLMXLWDBLZLG-SJORKVTESA-O
XLogP2.65
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.65
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 4-[(2R,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-1-ium-6-yl]hepta-1,6-dien-4-ol?
The IUPAC name of 4-[(2R,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-1-ium-6-yl]hepta-1,6-dien-4-ol (CID 7567324) is 4-[(2R,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-1-ium-6-yl]hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-[(2R,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-1-ium-6-yl]hepta-1,6-dien-4-ol?
The canonical SMILES for 4-[(2R,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-1-ium-6-yl]hepta-1,6-dien-4-ol is C=CC[C@@H]1CC=C[C@@](CC=C)(C(O)(CC=C)CC=C)[NH2+]1.
What is the InChIKey of 4-[(2R,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-1-ium-6-yl]hepta-1,6-dien-4-ol?
The InChIKey is AGDLMXLWDBLZLG-SJORKVTESA-O. The full InChI is InChI=1S/C18H27NO/c1-5-10-16-11-9-15-17(19-16,12-6-2)18(20,13-7-3)14-8-4/h5-9,15-16,19-20H,1-4,10-14H2/p+1/t16-,17+/m1/s1.
What are the key properties of 4-[(2R,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-1-ium-6-yl]hepta-1,6-dien-4-ol?
4-[(2R,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-1-ium-6-yl]hepta-1,6-dien-4-ol has a molecular weight of 274.43 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6S)-2,6-bis(prop-2-enyl)-2,3-dihydro-1H-pyridin-1-ium-6-yl]hepta-1,6-dien-4-ol is sourced from PubChem (CID 7567324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).