methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)octanoate dibromide

C19H36Br2NO2- — CID 134926603

IUPACmethyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)octanoate dibromide
SMILESCCCCCCC1=[NH+]C(CCCCCCCC(=O)OC)CC1.[Br-].[Br-]
InChIInChI=1S/C19H35NO2.2BrH/c1-3-4-5-9-12-17-15-16-18(20-17)13-10-7-6-8-11-14-19(21)22-2;;/h18H,3-16H2,1-2H3;2*1H/p-1
InChIKeyWIBYRCARPFRJEB-UHFFFAOYSA-M
MW470.31 g/mol
LogP-2.45
Rot. Bonds13

About methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)octanoate dibromide

methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)octanoate dibromide (PubChem CID 134926603) has the molecular formula C19H36Br2NO2- and a molecular weight of 470.31 g/mol. Its IUPAC name is methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)octanoate dibromide.

Molecular Properties

Compound Namemethyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)octanoate dibromide
PubChem CID134926603
Molecular FormulaC19H36Br2NO2-
Molecular Weight470.31 g/mol
Exact Mass468.11
IUPAC Namemethyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)octanoate dibromide
SMILESCCCCCCC1=[NH+]C(CCCCCCCC(=O)OC)CC1.[Br-].[Br-]
InChIInChI=1S/C19H35NO2.2BrH/c1-3-4-5-9-12-17-15-16-18(20-17)13-10-7-6-8-11-14-19(21)22-2;;/h18H,3-16H2,1-2H3;2*1H/p-1
InChIKeyWIBYRCARPFRJEB-UHFFFAOYSA-M
XLogP-2.45
TPSA40.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 5-2.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)octanoate dibromide?
The IUPAC name of methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)octanoate dibromide (CID 134926603) is methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)octanoate dibromide.
What is the SMILES notation for methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)octanoate dibromide?
The canonical SMILES for methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)octanoate dibromide is CCCCCCC1=[NH+]C(CCCCCCCC(=O)OC)CC1.[Br-].[Br-].
What is the InChIKey of methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)octanoate dibromide?
The InChIKey is WIBYRCARPFRJEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H35NO2.2BrH/c1-3-4-5-9-12-17-15-16-18(20-17)13-10-7-6-8-11-14-19(21)22-2;;/h18H,3-16H2,1-2H3;2*1H/p-1.
What are the key properties of methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)octanoate dibromide?
methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)octanoate dibromide has a molecular weight of 470.31 g/mol, XLogP of -2.45, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)octanoate dibromide is sourced from PubChem (CID 134926603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).