(1S,8S)-4-(2-bromoethyl)-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium bromide

C10H19Br2N — CID 3042681

IUPAC(1S,8S)-4-(2-bromoethyl)-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium bromide
SMILESC[C@H]1CC[N+]2(CCBr)CCC[C@@H]12.[Br-]
InChIInChI=1S/C10H19BrN.BrH/c1-9-4-7-12(8-5-11)6-2-3-10(9)12;/h9-10H,2-8H2,1H3;1H/q+1;/p-1/t9-,10-,12?;/m0./s1
InChIKeyGDHVESWQAOUBNH-WERZMDRISA-M
MW313.08 g/mol
LogP-0.60
Rot. Bonds2

About (1S,8S)-4-(2-bromoethyl)-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium bromide

(1S,8S)-4-(2-bromoethyl)-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium bromide (PubChem CID 3042681) has the molecular formula C10H19Br2N and a molecular weight of 313.08 g/mol. Its IUPAC name is (1S,8S)-4-(2-bromoethyl)-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium bromide.

Molecular Properties

Compound Name(1S,8S)-4-(2-bromoethyl)-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium bromide
PubChem CID3042681
Molecular FormulaC10H19Br2N
Molecular Weight313.08 g/mol
Exact Mass310.99
IUPAC Name(1S,8S)-4-(2-bromoethyl)-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium bromide
SMILESC[C@H]1CC[N+]2(CCBr)CCC[C@@H]12.[Br-]
InChIInChI=1S/C10H19BrN.BrH/c1-9-4-7-12(8-5-11)6-2-3-10(9)12;/h9-10H,2-8H2,1H3;1H/q+1;/p-1/t9-,10-,12?;/m0./s1
InChIKeyGDHVESWQAOUBNH-WERZMDRISA-M
XLogP-0.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.08
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,8S)-4-(2-bromoethyl)-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium bromide?
The IUPAC name of (1S,8S)-4-(2-bromoethyl)-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium bromide (CID 3042681) is (1S,8S)-4-(2-bromoethyl)-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium bromide.
What is the SMILES notation for (1S,8S)-4-(2-bromoethyl)-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium bromide?
The canonical SMILES for (1S,8S)-4-(2-bromoethyl)-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium bromide is C[C@H]1CC[N+]2(CCBr)CCC[C@@H]12.[Br-].
What is the InChIKey of (1S,8S)-4-(2-bromoethyl)-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium bromide?
The InChIKey is GDHVESWQAOUBNH-WERZMDRISA-M. The full InChI is InChI=1S/C10H19BrN.BrH/c1-9-4-7-12(8-5-11)6-2-3-10(9)12;/h9-10H,2-8H2,1H3;1H/q+1;/p-1/t9-,10-,12?;/m0./s1.
What are the key properties of (1S,8S)-4-(2-bromoethyl)-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium bromide?
(1S,8S)-4-(2-bromoethyl)-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium bromide has a molecular weight of 313.08 g/mol, XLogP of -0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-4-(2-bromoethyl)-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium bromide is sourced from PubChem (CID 3042681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).