1-[5-(diethylamino)pentan-2-yl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide

C23H39IN6 — CID 111771393

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1cc(N(C)C)nc2ccccc12.I
InChIInChI=1S/C23H38N6.HI/c1-7-29(8-2)15-11-12-18(3)26-23(24-4)25-17-19-16-22(28(5)6)27-21-14-10-9-13-20(19)21;/h9-10,13-14,16,18H,7-8,11-12,15,17H2,1-6H3,(H2,24,25,26);1H
InChIKeyQJCCOIJEWNPXMU-UHFFFAOYSA-N
MW526.51 g/mol
LogP4.09
Rot. Bonds10

About 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111771393) has the molecular formula C23H39IN6 and a molecular weight of 526.51 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111771393
Molecular FormulaC23H39IN6
Molecular Weight526.51 g/mol
Exact Mass526.23
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1cc(N(C)C)nc2ccccc12.I
InChIInChI=1S/C23H38N6.HI/c1-7-29(8-2)15-11-12-18(3)26-23(24-4)25-17-19-16-22(28(5)6)27-21-14-10-9-13-20(19)21;/h9-10,13-14,16,18H,7-8,11-12,15,17H2,1-6H3,(H2,24,25,26);1H
InChIKeyQJCCOIJEWNPXMU-UHFFFAOYSA-N
XLogP4.09
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999819
1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110997907
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110999901
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110997887
1-[5-(diethylamino)pentan-2-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110999062
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110998960
1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111000156
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110999825
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110999308
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 110998555
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(N-methylanilino)propyl]guanidine
CID 110998033
N-[[2-(dimethylamino)quinolin-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119139135

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 111771393) is 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCc1cc(N(C)C)nc2ccccc12.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is QJCCOIJEWNPXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6.HI/c1-7-29(8-2)15-11-12-18(3)26-23(24-4)25-17-19-16-22(28(5)6)27-21-14-10-9-13-20(19)21;/h9-10,13-14,16,18H,7-8,11-12,15,17H2,1-6H3,(H2,24,25,26);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 526.51 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111771393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).