3-[[4-formyl-6-(methylamino)-6-oxohexyl]-methylamino]pentyl-dimethylazanium

C16H34N3O2+ — CID 142184372

IUPAC3-[[4-formyl-6-(methylamino)-6-oxohexyl]-methylamino]pentyl-dimethylazanium
SMILESCCC(CC[NH+](C)C)N(C)CCCC(C=O)CC(=O)NC
InChIInChI=1S/C16H33N3O2/c1-6-15(9-11-18(3)4)19(5)10-7-8-14(13-20)12-16(21)17-2/h13-15H,6-12H2,1-5H3,(H,17,21)/p+1
InChIKeyPSUGELLXMNXPAV-UHFFFAOYSA-O
MW300.47 g/mol
LogP-0.04
Rot. Bonds12

About 3-[[4-formyl-6-(methylamino)-6-oxohexyl]-methylamino]pentyl-dimethylazanium

3-[[4-formyl-6-(methylamino)-6-oxohexyl]-methylamino]pentyl-dimethylazanium (PubChem CID 142184372) has the molecular formula C16H34N3O2+ and a molecular weight of 300.47 g/mol. Its IUPAC name is 3-[[4-formyl-6-(methylamino)-6-oxohexyl]-methylamino]pentyl-dimethylazanium.

Molecular Properties

Compound Name3-[[4-formyl-6-(methylamino)-6-oxohexyl]-methylamino]pentyl-dimethylazanium
PubChem CID142184372
Molecular FormulaC16H34N3O2+
Molecular Weight300.47 g/mol
Exact Mass300.26
IUPAC Name3-[[4-formyl-6-(methylamino)-6-oxohexyl]-methylamino]pentyl-dimethylazanium
SMILESCCC(CC[NH+](C)C)N(C)CCCC(C=O)CC(=O)NC
InChIInChI=1S/C16H33N3O2/c1-6-15(9-11-18(3)4)19(5)10-7-8-14(13-20)12-16(21)17-2/h13-15H,6-12H2,1-5H3,(H,17,21)/p+1
InChIKeyPSUGELLXMNXPAV-UHFFFAOYSA-O
XLogP-0.04
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-formyl-6-(methylamino)-6-oxohexyl]-methylamino]pentyl-dimethylazanium?
The IUPAC name of 3-[[4-formyl-6-(methylamino)-6-oxohexyl]-methylamino]pentyl-dimethylazanium (CID 142184372) is 3-[[4-formyl-6-(methylamino)-6-oxohexyl]-methylamino]pentyl-dimethylazanium.
What is the SMILES notation for 3-[[4-formyl-6-(methylamino)-6-oxohexyl]-methylamino]pentyl-dimethylazanium?
The canonical SMILES for 3-[[4-formyl-6-(methylamino)-6-oxohexyl]-methylamino]pentyl-dimethylazanium is CCC(CC[NH+](C)C)N(C)CCCC(C=O)CC(=O)NC.
What is the InChIKey of 3-[[4-formyl-6-(methylamino)-6-oxohexyl]-methylamino]pentyl-dimethylazanium?
The InChIKey is PSUGELLXMNXPAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H33N3O2/c1-6-15(9-11-18(3)4)19(5)10-7-8-14(13-20)12-16(21)17-2/h13-15H,6-12H2,1-5H3,(H,17,21)/p+1.
What are the key properties of 3-[[4-formyl-6-(methylamino)-6-oxohexyl]-methylamino]pentyl-dimethylazanium?
3-[[4-formyl-6-(methylamino)-6-oxohexyl]-methylamino]pentyl-dimethylazanium has a molecular weight of 300.47 g/mol, XLogP of -0.04, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-formyl-6-(methylamino)-6-oxohexyl]-methylamino]pentyl-dimethylazanium is sourced from PubChem (CID 142184372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).