3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol bromide

C10H22BrNO — CID 53427983

IUPAC3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol bromide
SMILESCC1CCC(C)[N+]1(C)CCCO.[Br-]
InChIInChI=1S/C10H22NO.BrH/c1-9-5-6-10(2)11(9,3)7-4-8-12;/h9-10,12H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyXMNACLDJLGHPSI-UHFFFAOYSA-M
MW252.20 g/mol
LogP-1.61
Rot. Bonds3

About 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol bromide

3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol bromide (PubChem CID 53427983) has the molecular formula C10H22BrNO and a molecular weight of 252.20 g/mol. Its IUPAC name is 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol bromide.

Molecular Properties

Compound Name3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol bromide
PubChem CID53427983
Molecular FormulaC10H22BrNO
Molecular Weight252.20 g/mol
Exact Mass251.09
IUPAC Name3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol bromide
SMILESCC1CCC(C)[N+]1(C)CCCO.[Br-]
InChIInChI=1S/C10H22NO.BrH/c1-9-5-6-10(2)11(9,3)7-4-8-12;/h9-10,12H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyXMNACLDJLGHPSI-UHFFFAOYSA-M
XLogP-1.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol bromide?
The IUPAC name of 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol bromide (CID 53427983) is 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol bromide.
What is the SMILES notation for 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol bromide?
The canonical SMILES for 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol bromide is CC1CCC(C)[N+]1(C)CCCO.[Br-].
What is the InChIKey of 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol bromide?
The InChIKey is XMNACLDJLGHPSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22NO.BrH/c1-9-5-6-10(2)11(9,3)7-4-8-12;/h9-10,12H,4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol bromide?
3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol bromide has a molecular weight of 252.20 g/mol, XLogP of -1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)propan-1-ol bromide is sourced from PubChem (CID 53427983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).