5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide

C25H48I2N2O4 — CID 10032608

IUPAC5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide
SMILESC[N+]1(CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCCCCC2)CCCCCC1.[I-].[I-]
InChIInChI=1S/C25H48N2O4.2HI/c1-26(16-8-3-4-9-17-26)20-14-24(28)30-22-12-7-13-23-31-25(29)15-21-27(2)18-10-5-6-11-19-27;;/h3-23H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyUMBMZMLEMHVTCH-UHFFFAOYSA-L
MW694.48 g/mol
LogP-1.93
Rot. Bonds12

About 5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide

5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide (PubChem CID 10032608) has the molecular formula C25H48I2N2O4 and a molecular weight of 694.48 g/mol. Its IUPAC name is 5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide.

Molecular Properties

Compound Name5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide
PubChem CID10032608
Molecular FormulaC25H48I2N2O4
Molecular Weight694.48 g/mol
Exact Mass694.17
IUPAC Name5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide
SMILESC[N+]1(CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCCCCC2)CCCCCC1.[I-].[I-]
InChIInChI=1S/C25H48N2O4.2HI/c1-26(16-8-3-4-9-17-26)20-14-24(28)30-22-12-7-13-23-31-25(29)15-21-27(2)18-10-5-6-11-19-27;;/h3-23H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyUMBMZMLEMHVTCH-UHFFFAOYSA-L
XLogP-1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.48
LogP ≤ 5-1.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate
CID 10484596
3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide
CID 146051074
hexyl 4-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphanyl]oxybutanoate
CID 57191320
1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
3-cyclohexylpropyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
CID 3122278
2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate
CID 45273067
2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate
CID 162509346
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
5-[3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoyloxy]pentyl 3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-methylpiperidin-1-ium-1-yl]propanoate dibromide
CID 10260314

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide?
The IUPAC name of 5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide (CID 10032608) is 5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide.
What is the SMILES notation for 5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide?
The canonical SMILES for 5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide is C[N+]1(CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCCCCC2)CCCCCC1.[I-].[I-].
What is the InChIKey of 5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide?
The InChIKey is UMBMZMLEMHVTCH-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H48N2O4.2HI/c1-26(16-8-3-4-9-17-26)20-14-24(28)30-22-12-7-13-23-31-25(29)15-21-27(2)18-10-5-6-11-19-27;;/h3-23H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide?
5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide has a molecular weight of 694.48 g/mol, XLogP of -1.93, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-methylazepan-1-ium-1-yl)propanoyloxy]pentyl 3-(1-methylazepan-1-ium-1-yl)propanoate diiodide is sourced from PubChem (CID 10032608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).