4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide

C14H26BrN — CID 3042899

IUPAC4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide
SMILESC=C1CC[N+]2(C(CC)CCC)CCCC12.[Br-]
InChIInChI=1S/C14H26N.BrH/c1-4-7-13(5-2)15-10-6-8-14(15)12(3)9-11-15;/h13-14H,3-11H2,1-2H3;1H/q+1;/p-1
InChIKeyWNRNWUPCIJVVHD-UHFFFAOYSA-M
MW288.27 g/mol
LogP0.51
Rot. Bonds4

About 4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide

4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide (PubChem CID 3042899) has the molecular formula C14H26BrN and a molecular weight of 288.27 g/mol. Its IUPAC name is 4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide.

Molecular Properties

Compound Name4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide
PubChem CID3042899
Molecular FormulaC14H26BrN
Molecular Weight288.27 g/mol
Exact Mass287.12
IUPAC Name4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide
SMILESC=C1CC[N+]2(C(CC)CCC)CCCC12.[Br-]
InChIInChI=1S/C14H26N.BrH/c1-4-7-13(5-2)15-10-6-8-14(15)12(3)9-11-15;/h13-14H,3-11H2,1-2H3;1H/q+1;/p-1
InChIKeyWNRNWUPCIJVVHD-UHFFFAOYSA-M
XLogP0.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 50.51
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 4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide?
The IUPAC name of 4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide (CID 3042899) is 4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide.
What is the SMILES notation for 4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide?
The canonical SMILES for 4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide is C=C1CC[N+]2(C(CC)CCC)CCCC12.[Br-].
What is the InChIKey of 4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide?
The InChIKey is WNRNWUPCIJVVHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H26N.BrH/c1-4-7-13(5-2)15-10-6-8-14(15)12(3)9-11-15;/h13-14H,3-11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide?
4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide has a molecular weight of 288.27 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide is sourced from PubChem (CID 3042899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).