1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide

C21H48IN5 — CID 110998178

IUPAC1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCCCCCN(C)C)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C21H47N5.HI/c1-7-22-21(23-17-13-11-10-12-14-18-25(5)6)24-20(4)16-15-19-26(8-2)9-3;/h20H,7-19H2,1-6H3,(H2,22,23,24);1H
InChIKeyCHXHJIALXFTYTF-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.18
Rot. Bonds16

About 1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide (PubChem CID 110998178) has the molecular formula C21H48IN5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide
PubChem CID110998178
Molecular FormulaC21H48IN5
Molecular Weight497.55 g/mol
Exact Mass497.30
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCCCCCN(C)C)NC(C)CCCN(CC)CC.I
InChIInChI=1S/C21H47N5.HI/c1-7-22-21(23-17-13-11-10-12-14-18-25(5)6)24-20(4)16-15-19-26(8-2)9-3;/h20H,7-19H2,1-6H3,(H2,22,23,24);1H
InChIKeyCHXHJIALXFTYTF-UHFFFAOYSA-N
XLogP4.18
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111000043
methyl 7-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 110999846
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111791099
1-[5-(diethylamino)pentan-2-yl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine;hydroiodide
CID 110998176
1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111759730
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 110998255
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110998074
1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine
CID 111759731
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111771371
1-[5-(diethylamino)pentan-2-yl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 110999192
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 110999775
2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 110999539

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide (CID 110998178) is 1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCCCCCN(C)C)NC(C)CCCN(CC)CC.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide?
The InChIKey is CHXHJIALXFTYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H47N5.HI/c1-7-22-21(23-17-13-11-10-12-14-18-25(5)6)24-20(4)16-15-19-26(8-2)9-3;/h20H,7-19H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide has a molecular weight of 497.55 g/mol, XLogP of 4.18, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110998178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).