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

C11H20BrN — CID 3042877

IUPAC7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide
SMILESC=C1CC[N+]2(C(C)C)CCCC12.[Br-]
InChIInChI=1S/C11H20N.BrH/c1-9(2)12-7-4-5-11(12)10(3)6-8-12;/h9,11H,3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyFSSCFKYHAIITFK-UHFFFAOYSA-M
MW246.19 g/mol
LogP-0.66
Rot. Bonds1

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

7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide (PubChem CID 3042877) has the molecular formula C11H20BrN and a molecular weight of 246.19 g/mol. Its IUPAC name is 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide.

Molecular Properties

Compound Name7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide
PubChem CID3042877
Molecular FormulaC11H20BrN
Molecular Weight246.19 g/mol
Exact Mass245.08
IUPAC Name7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide
SMILESC=C1CC[N+]2(C(C)C)CCCC12.[Br-]
InChIInChI=1S/C11H20N.BrH/c1-9(2)12-7-4-5-11(12)10(3)6-8-12;/h9,11H,3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyFSSCFKYHAIITFK-UHFFFAOYSA-M
XLogP-0.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 5-0.66
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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Related Compounds

1-Methylenepyrrolizidine
CID 3990672
4-(Hexan-3-yl)-1-methylidenehexahydro-1H-pyrrolizin-4-ium bromide
CID 3042899
1H-Pyrrolizinium, hexahydro-4-(2-bromoethyl)-1-methylene-, chloride
CID 3050496
(7aS)-1-Methylenehexahydro-1H-pyrrolizine
CID 11815860
4-Isobutyl-1-methyleneoctahydro-4lambda(5)-pyrrolizine
CID 427384
4-Methyl-1-methyleneoctahydro-4lambda~5~-pyrrolizine
CID 427632
4-Hexyl-1-methyleneoctahydro-4lambda(5)-pyrrolizine
CID 427635
(8R)-8-ethyl-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 162730761
(6Z)-8-ethyl-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 166984257
(6Z,8R)-8-ethyl-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 166984321
(6Z)-6-(fluoromethylidene)-8-propyl-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 169182615
(6E)-8-ethyl-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizine
CID 169183813

Frequently Asked Questions

What is the IUPAC name of 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide?
The IUPAC name of 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide (CID 3042877) is 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide.
What is the SMILES notation for 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide?
The canonical SMILES for 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide is C=C1CC[N+]2(C(C)C)CCCC12.[Br-].
What is the InChIKey of 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide?
The InChIKey is FSSCFKYHAIITFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20N.BrH/c1-9(2)12-7-4-5-11(12)10(3)6-8-12;/h9,11H,3-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide?
7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide has a molecular weight of 246.19 g/mol, XLogP of -0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylidene-4-propan-2-yl-1,2,3,5,6,8-hexahydropyrrolizin-4-ium bromide is sourced from PubChem (CID 3042877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).