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

C14H26N+ — CID 3042900

IUPAC4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium
SMILESC=C1CC[N+]2(C(CC)CCC)CCCC12
InChIInChI=1S/C14H26N/c1-4-7-13(5-2)15-10-6-8-14(15)12(3)9-11-15/h13-14H,3-11H2,1-2H3/q+1
InChIKeyHKVNJUVRXDHGHH-UHFFFAOYSA-N
MW208.37 g/mol
LogP3.50
Rot. Bonds4

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

4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium (PubChem CID 3042900) has the molecular formula C14H26N+ and a molecular weight of 208.37 g/mol. Its IUPAC name is 4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium.

Molecular Properties

Compound Name4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium
PubChem CID3042900
Molecular FormulaC14H26N+
Molecular Weight208.37 g/mol
Exact Mass208.21
IUPAC Name4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium
SMILESC=C1CC[N+]2(C(CC)CCC)CCCC12
InChIInChI=1S/C14H26N/c1-4-7-13(5-2)15-10-6-8-14(15)12(3)9-11-15/h13-14H,3-11H2,1-2H3/q+1
InChIKeyHKVNJUVRXDHGHH-UHFFFAOYSA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 53.50
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?
The IUPAC name of 4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium (CID 3042900) is 4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium.
What is the SMILES notation for 4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium?
The canonical SMILES for 4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium is C=C1CC[N+]2(C(CC)CCC)CCCC12.
What is the InChIKey of 4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium?
The InChIKey is HKVNJUVRXDHGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N/c1-4-7-13(5-2)15-10-6-8-14(15)12(3)9-11-15/h13-14H,3-11H2,1-2H3/q+1.
What are the key properties of 4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium?
4-hexan-3-yl-7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-4-ium has a molecular weight of 208.37 g/mol, XLogP of 3.50, 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 is sourced from PubChem (CID 3042900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).