N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

C17H36N4S — CID 109489551

IUPACN-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(\NCCCCCCCN(C)C)N1CCSC(C)(C)C1
InChIInChI=1S/C17H36N4S/c1-17(2)15-21(13-14-22-17)16(18-3)19-11-9-7-6-8-10-12-20(4)5/h6-15H2,1-5H3,(H,18,19)
InChIKeyCNXUJKHPSKXDRA-UHFFFAOYSA-N
MW328.57 g/mol
LogP2.90
Rot. Bonds8

About N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (PubChem CID 109489551) has the molecular formula C17H36N4S and a molecular weight of 328.57 g/mol. Its IUPAC name is N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
PubChem CID109489551
Molecular FormulaC17H36N4S
Molecular Weight328.57 g/mol
Exact Mass328.27
IUPAC NameN-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(\NCCCCCCCN(C)C)N1CCSC(C)(C)C1
InChIInChI=1S/C17H36N4S/c1-17(2)15-21(13-14-22-17)16(18-3)19-11-9-7-6-8-10-12-20(4)5/h6-15H2,1-5H3,(H,18,19)
InChIKeyCNXUJKHPSKXDRA-UHFFFAOYSA-N
XLogP2.90
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.57
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide
CID 109489401
N',2,2-trimethyl-N-pentylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487450
N-(3-fluoropropyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489790
N-[4-(4-ethylpiperazin-1-yl)butyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488574
methyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate
CID 109488945
N',2,2-trimethyl-N-[4-(4-methylpiperidin-1-yl)butyl]thiomorpholine-4-carboximidamide
CID 109489557
N',2,2-trimethyl-N-(4-morpholin-4-ylbutyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109487393
N',2,2-trimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109487822
N-(2-cyclopropylethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488453
methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate
CID 109487837
N',2,2-trimethyl-N-prop-2-enylthiomorpholine-4-carboximidamide
CID 109488612
N-[3-(4-hydroxyphenyl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488806

Frequently Asked Questions

What is the IUPAC name of N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (CID 109489551) is N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is C/N=C(\NCCCCCCCN(C)C)N1CCSC(C)(C)C1.
What is the InChIKey of N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The InChIKey is CNXUJKHPSKXDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4S/c1-17(2)15-21(13-14-22-17)16(18-3)19-11-9-7-6-8-10-12-20(4)5/h6-15H2,1-5H3,(H,18,19).
What are the key properties of N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide has a molecular weight of 328.57 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109489551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).