1-[1-(1-cyclopropylbut-3-enyl)cyclohexyl]-5-(1-prop-2-enylpiperidin-1-ium-1-yl)pentan-3-ol

C26H46NO+ — CID 171628595

IUPAC1-[1-(1-cyclopropylbut-3-enyl)cyclohexyl]-5-(1-prop-2-enylpiperidin-1-ium-1-yl)pentan-3-ol
SMILESC=CCC(C1CC1)C1(CCC(O)CC[N+]2(CC=C)CCCCC2)CCCCC1
InChIInChI=1S/C26H46NO/c1-3-11-25(23-12-13-23)26(16-7-5-8-17-26)18-14-24(28)15-22-27(19-4-2)20-9-6-10-21-27/h3-4,23-25,28H,1-2,5-22H2/q+1
InChIKeyTZBMISBWWWJLHH-UHFFFAOYSA-N
MW388.66 g/mol
LogP6.26
Rot. Bonds12

About 1-[1-(1-cyclopropylbut-3-enyl)cyclohexyl]-5-(1-prop-2-enylpiperidin-1-ium-1-yl)pentan-3-ol

1-[1-(1-cyclopropylbut-3-enyl)cyclohexyl]-5-(1-prop-2-enylpiperidin-1-ium-1-yl)pentan-3-ol (PubChem CID 171628595) has the molecular formula C26H46NO+ and a molecular weight of 388.66 g/mol. Its IUPAC name is 1-[1-(1-cyclopropylbut-3-enyl)cyclohexyl]-5-(1-prop-2-enylpiperidin-1-ium-1-yl)pentan-3-ol.

Molecular Properties

Compound Name1-[1-(1-cyclopropylbut-3-enyl)cyclohexyl]-5-(1-prop-2-enylpiperidin-1-ium-1-yl)pentan-3-ol
PubChem CID171628595
Molecular FormulaC26H46NO+
Molecular Weight388.66 g/mol
Exact Mass388.36
IUPAC Name1-[1-(1-cyclopropylbut-3-enyl)cyclohexyl]-5-(1-prop-2-enylpiperidin-1-ium-1-yl)pentan-3-ol
SMILESC=CCC(C1CC1)C1(CCC(O)CC[N+]2(CC=C)CCCCC2)CCCCC1
InChIInChI=1S/C26H46NO/c1-3-11-25(23-12-13-23)26(16-7-5-8-17-26)18-14-24(28)15-22-27(19-4-2)20-9-6-10-21-27/h3-4,23-25,28H,1-2,5-22H2/q+1
InChIKeyTZBMISBWWWJLHH-UHFFFAOYSA-N
XLogP6.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.66
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[1-(1-cyclopropylbut-3-enyl)cyclohexyl]-5-(1-prop-2-enylpiperidin-1-ium-1-yl)pentan-3-ol with MolForge

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Related Compounds

6-But-3-enyl-1-(1-prop-2-enylpiperidin-1-ium-1-yl)tridecan-3-ol
CID 174353762
2-(1-Hept-6-enylpiperidin-2-yl)cyclohexan-1-ol
CID 107011019
2-(1-Pent-4-enylpiperidin-2-yl)cyclohexan-1-ol
CID 113569316

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-cyclopropylbut-3-enyl)cyclohexyl]-5-(1-prop-2-enylpiperidin-1-ium-1-yl)pentan-3-ol?
The IUPAC name of 1-[1-(1-cyclopropylbut-3-enyl)cyclohexyl]-5-(1-prop-2-enylpiperidin-1-ium-1-yl)pentan-3-ol (CID 171628595) is 1-[1-(1-cyclopropylbut-3-enyl)cyclohexyl]-5-(1-prop-2-enylpiperidin-1-ium-1-yl)pentan-3-ol.
What is the SMILES notation for 1-[1-(1-cyclopropylbut-3-enyl)cyclohexyl]-5-(1-prop-2-enylpiperidin-1-ium-1-yl)pentan-3-ol?
The canonical SMILES for 1-[1-(1-cyclopropylbut-3-enyl)cyclohexyl]-5-(1-prop-2-enylpiperidin-1-ium-1-yl)pentan-3-ol is C=CCC(C1CC1)C1(CCC(O)CC[N+]2(CC=C)CCCCC2)CCCCC1.
What is the InChIKey of 1-[1-(1-cyclopropylbut-3-enyl)cyclohexyl]-5-(1-prop-2-enylpiperidin-1-ium-1-yl)pentan-3-ol?
The InChIKey is TZBMISBWWWJLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46NO/c1-3-11-25(23-12-13-23)26(16-7-5-8-17-26)18-14-24(28)15-22-27(19-4-2)20-9-6-10-21-27/h3-4,23-25,28H,1-2,5-22H2/q+1.
What are the key properties of 1-[1-(1-cyclopropylbut-3-enyl)cyclohexyl]-5-(1-prop-2-enylpiperidin-1-ium-1-yl)pentan-3-ol?
1-[1-(1-cyclopropylbut-3-enyl)cyclohexyl]-5-(1-prop-2-enylpiperidin-1-ium-1-yl)pentan-3-ol has a molecular weight of 388.66 g/mol, XLogP of 6.26, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-cyclopropylbut-3-enyl)cyclohexyl]-5-(1-prop-2-enylpiperidin-1-ium-1-yl)pentan-3-ol is sourced from PubChem (CID 171628595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).