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

C18H28NO+ — CID 7311300

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

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

4-[(2S,6R)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-4-yl]hepta-1,6-dien-4-ol (PubChem CID 7311300) has the molecular formula C18H28NO+ and a molecular weight of 274.43 g/mol. Its IUPAC name is 4-[(2S,6R)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-4-yl]hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-[(2S,6R)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-4-yl]hepta-1,6-dien-4-ol
PubChem CID7311300
Molecular FormulaC18H28NO+
Molecular Weight274.43 g/mol
Exact Mass274.22
IUPAC Name4-[(2S,6R)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-4-yl]hepta-1,6-dien-4-ol
SMILESC=CC[C@H]1CC(C(O)(CC=C)CC=C)=C[C@@H](CC=C)[NH2+]1
InChIInChI=1S/C18H27NO/c1-5-9-16-13-15(14-17(19-16)10-6-2)18(20,11-7-3)12-8-4/h5-8,13,16-17,19-20H,1-4,9-12,14H2/p+1/t16-,17+/m1/s1
InChIKeyDRCNPZPXHBLQLJ-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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Related Compounds

4-(2,6-Diallyl-1,2,3,6-tetrahydro-4-pyridinyl)-1,6-heptadien-4-ol
CID 7311301
2-Ethyl-1-methyl-3-[3-methyl-1-(methylamino)but-2-enyl]cyclopent-2-en-1-ol
CID 71052564
(2R)-2-[(1R)-4-methyl-1-(3-methylbut-2-enylamino)cyclohex-3-en-1-yl]but-3-en-2-ol
CID 139454590
1,5-Di(cyclopenta-1,3-dien-1-yl)-6-(methylamino)cyclohexa-2,4-dien-1-ol
CID 175361702
4-[2,6-Bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-4-yl]hepta-1,6-dien-4-ol
CID 2835124
4-(2,6-Diallyl-1,2,5,6-tetrahydro-3-pyridinyl)-1,6-heptadien-4-ol
CID 6611709
4-[(2S,6S)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-4-yl]hepta-1,6-dien-4-ol
CID 11054858
4-[(2S,6S)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-5-yl]hepta-1,6-dien-4-ol
CID 15366711
4-[(2S,6R)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-5-yl]hepta-1,6-dien-4-ol
CID 15366712
4-[(2S,6S)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-4-yl]hepta-1,6-dien-4-ol
CID 21609632
4-[(2R,6R)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-5-yl]hepta-1,6-dien-4-ol
CID 30226604
4-[(2R,6S)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-5-yl]hepta-1,6-dien-4-ol
CID 30226615

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-4-yl]hepta-1,6-dien-4-ol?
The IUPAC name of 4-[(2S,6R)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-4-yl]hepta-1,6-dien-4-ol (CID 7311300) is 4-[(2S,6R)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-4-yl]hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-[(2S,6R)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-4-yl]hepta-1,6-dien-4-ol?
The canonical SMILES for 4-[(2S,6R)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-4-yl]hepta-1,6-dien-4-ol is C=CC[C@H]1CC(C(O)(CC=C)CC=C)=C[C@@H](CC=C)[NH2+]1.
What is the InChIKey of 4-[(2S,6R)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-4-yl]hepta-1,6-dien-4-ol?
The InChIKey is DRCNPZPXHBLQLJ-SJORKVTESA-O. The full InChI is InChI=1S/C18H27NO/c1-5-9-16-13-15(14-17(19-16)10-6-2)18(20,11-7-3)12-8-4/h5-8,13,16-17,19-20H,1-4,9-12,14H2/p+1/t16-,17+/m1/s1.
What are the key properties of 4-[(2S,6R)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-4-yl]hepta-1,6-dien-4-ol?
4-[(2S,6R)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-4-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-[(2S,6R)-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-4-yl]hepta-1,6-dien-4-ol is sourced from PubChem (CID 7311300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).