1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide

C38H66Br2N2O2 — CID 11498656

IUPAC1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide
SMILESCCCCCCCCCC[n+]1cccc(COCCCCCCOCc2ccc[n+](CCCCCCCCCC)c2)c1.[Br-].[Br-]
InChIInChI=1S/C38H66N2O2.2BrH/c1-3-5-7-9-11-13-15-19-27-39-29-23-25-37(33-39)35-41-31-21-17-18-22-32-42-36-38-26-24-30-40(34-38)28-20-16-14-12-10-8-6-4-2;;/h23-26,29-30,33-34H,3-22,27-28,31-32,35-36H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyRQUYDQBKBBXLDU-UHFFFAOYSA-L
MW742.77 g/mol
LogP3.84
Rot. Bonds29

About 1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide

1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide (PubChem CID 11498656) has the molecular formula C38H66Br2N2O2 and a molecular weight of 742.77 g/mol. Its IUPAC name is 1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide
PubChem CID11498656
Molecular FormulaC38H66Br2N2O2
Molecular Weight742.77 g/mol
Exact Mass740.35
IUPAC Name1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide
SMILESCCCCCCCCCC[n+]1cccc(COCCCCCCOCc2ccc[n+](CCCCCCCCCC)c2)c1.[Br-].[Br-]
InChIInChI=1S/C38H66N2O2.2BrH/c1-3-5-7-9-11-13-15-19-27-39-29-23-25-37(33-39)35-41-31-21-17-18-22-32-42-36-38-26-24-30-40(34-38)28-20-16-14-12-10-8-6-4-2;;/h23-26,29-30,33-34H,3-22,27-28,31-32,35-36H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyRQUYDQBKBBXLDU-UHFFFAOYSA-L
XLogP3.84
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.77
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide with MolForge

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Launch Full Analysis

Related Compounds

3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131
3-butyl-1-heptylpyridin-1-ium
CID 69397498
1-nonadecyl-3-octylpyridin-1-ium
CID 69390200

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide?
The IUPAC name of 1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide (CID 11498656) is 1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide.
What is the SMILES notation for 1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide?
The canonical SMILES for 1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide is CCCCCCCCCC[n+]1cccc(COCCCCCCOCc2ccc[n+](CCCCCCCCCC)c2)c1.[Br-].[Br-].
What is the InChIKey of 1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide?
The InChIKey is RQUYDQBKBBXLDU-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H66N2O2.2BrH/c1-3-5-7-9-11-13-15-19-27-39-29-23-25-37(33-39)35-41-31-21-17-18-22-32-42-36-38-26-24-30-40(34-38)28-20-16-14-12-10-8-6-4-2;;/h23-26,29-30,33-34H,3-22,27-28,31-32,35-36H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide?
1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide has a molecular weight of 742.77 g/mol, XLogP of 3.84, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-[6-[(1-decylpyridin-1-ium-3-yl)methoxy]hexoxymethyl]pyridin-1-ium dibromide is sourced from PubChem (CID 11498656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).