1-(3,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium bromide

C18H36BrN — CID 3034411

IUPAC1-(3,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium bromide
SMILESC=CC[N+]1(CCC(C)CCCC(C)C)CCCCC1.[Br-]
InChIInChI=1S/C18H36N.BrH/c1-5-13-19(14-7-6-8-15-19)16-12-18(4)11-9-10-17(2)3;/h5,17-18H,1,6-16H2,2-4H3;1H/q+1;/p-1
InChIKeyLNJLLOLFPPCXOR-UHFFFAOYSA-M
MW346.40 g/mol
LogP2.03
Rot. Bonds9

About 1-(3,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium bromide

1-(3,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium bromide (PubChem CID 3034411) has the molecular formula C18H36BrN and a molecular weight of 346.40 g/mol. Its IUPAC name is 1-(3,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium bromide.

Molecular Properties

Compound Name1-(3,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium bromide
PubChem CID3034411
Molecular FormulaC18H36BrN
Molecular Weight346.40 g/mol
Exact Mass345.20
IUPAC Name1-(3,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium bromide
SMILESC=CC[N+]1(CCC(C)CCCC(C)C)CCCCC1.[Br-]
InChIInChI=1S/C18H36N.BrH/c1-5-13-19(14-7-6-8-15-19)16-12-18(4)11-9-10-17(2)3;/h5,17-18H,1,6-16H2,2-4H3;1H/q+1;/p-1
InChIKeyLNJLLOLFPPCXOR-UHFFFAOYSA-M
XLogP2.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium bromide?
The IUPAC name of 1-(3,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium bromide (CID 3034411) is 1-(3,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium bromide.
What is the SMILES notation for 1-(3,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium bromide?
The canonical SMILES for 1-(3,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium bromide is C=CC[N+]1(CCC(C)CCCC(C)C)CCCCC1.[Br-].
What is the InChIKey of 1-(3,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium bromide?
The InChIKey is LNJLLOLFPPCXOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36N.BrH/c1-5-13-19(14-7-6-8-15-19)16-12-18(4)11-9-10-17(2)3;/h5,17-18H,1,6-16H2,2-4H3;1H/q+1;/p-1.
What are the key properties of 1-(3,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium bromide?
1-(3,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium bromide has a molecular weight of 346.40 g/mol, XLogP of 2.03, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium bromide is sourced from PubChem (CID 3034411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).