3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde

C16H26N2O2+2 — CID 2200518

IUPAC3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde
SMILESC[NH+]1CC[NH+](CCCCOc2cccc(C=O)c2)CC1
InChIInChI=1S/C16H24N2O2/c1-17-8-10-18(11-9-17)7-2-3-12-20-16-6-4-5-15(13-16)14-19/h4-6,13-14H,2-3,7-12H2,1H3/p+2
InChIKeySGXHQDULCQTIMQ-UHFFFAOYSA-P
MW278.40 g/mol
LogP-0.93
Rot. Bonds7

About 3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde

3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde (PubChem CID 2200518) has the molecular formula C16H26N2O2+2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde.

Molecular Properties

Compound Name3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde
PubChem CID2200518
Molecular FormulaC16H26N2O2+2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde
SMILESC[NH+]1CC[NH+](CCCCOc2cccc(C=O)c2)CC1
InChIInChI=1S/C16H24N2O2/c1-17-8-10-18(11-9-17)7-2-3-12-20-16-6-4-5-15(13-16)14-19/h4-6,13-14H,2-3,7-12H2,1H3/p+2
InChIKeySGXHQDULCQTIMQ-UHFFFAOYSA-P
XLogP-0.93
TPSA35.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(dimethylamino)butoxy]benzaldehyde
CID 50874377
1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium
CID 2580968
3-butoxybenzaldehyde;ethane
CID 91380350
1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
CID 2232738
3-(3-oxopropoxy)benzaldehyde
CID 63040628
3-(2-methylsulfanyloxyethoxy)benzaldehyde
CID 143732279
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
methanamine;3-(2-oxoethoxy)benzaldehyde
CID 169139038
3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde
CID 99992136
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 87722471
6-(3-formylphenoxy)hexane-1-sulfonic acid
CID 134562395
1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2581089

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde?
The IUPAC name of 3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde (CID 2200518) is 3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde.
What is the SMILES notation for 3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde?
The canonical SMILES for 3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde is C[NH+]1CC[NH+](CCCCOc2cccc(C=O)c2)CC1.
What is the InChIKey of 3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde?
The InChIKey is SGXHQDULCQTIMQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H24N2O2/c1-17-8-10-18(11-9-17)7-2-3-12-20-16-6-4-5-15(13-16)14-19/h4-6,13-14H,2-3,7-12H2,1H3/p+2.
What are the key properties of 3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde?
3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde has a molecular weight of 278.40 g/mol, XLogP of -0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde is sourced from PubChem (CID 2200518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).