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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Related Compounds

H-Lys-Asn-Ile-Ile-Leu-al
CID 154573652
6-formamido-N-[6-(hexan-2-ylamino)-2-methyl-6-oxohexyl]-4-methylhexanamide
CID 88445121
5-methyl-4-oxo-N,N-bis[3-(propan-2-ylamino)propyl]hexanamide
CID 89432999
N-ethyl-2-[2-[(4-formyl-6-oxohexyl)amino]hexylamino]acetamide
CID 91221490
3-amino-N,4-dimethyl-N-[1-[[(3R)-3-methyl-1-oxopentan-2-yl]amino]propan-2-yl]hexanamide
CID 126747616
4-methyl-6-[methyl(4-methylpentanoyl)amino]-N-propan-2-ylhexanamide
CID 138625475
N-[1-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide
CID 138651335
N-[5-(butylamino)-1,5-dioxopentan-2-yl]-2-ethylhexanamide
CID 138651629
3-[[4-Formyl-6-(methylamino)-6-oxohexyl]-methylamino]pentyl-hydroxy-methylazanium
CID 141952726
Ethane;3-formyl-6-[(1-methylpiperidin-4-yl)amino]hexanamide
CID 142184380
ethane;2-ethyl-4-methyl-N-[(2R)-4-methylpentan-2-yl]pentanamide;formamide
CID 143357636
N-methyl-6-[methyl-(3-methyl-4-oxobutanoyl)amino]hexanamide
CID 143745107

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).