1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C19H37IN4S — CID 111582305

IUPAC1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCCCCN(C)C)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C19H36N4S.HI/c1-19(2,17-12-11-15-24-17)16-22-18(20-3)21-13-9-7-6-8-10-14-23(4)5;/h11-12,15H,6-10,13-14,16H2,1-5H3,(H2,20,21,22);1H
InChIKeyMZHLUCAGSGCCQI-UHFFFAOYSA-N
MW480.50 g/mol
LogP4.32
Rot. Bonds11

About 1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111582305) has the molecular formula C19H37IN4S and a molecular weight of 480.50 g/mol. Its IUPAC name is 1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111582305
Molecular FormulaC19H37IN4S
Molecular Weight480.50 g/mol
Exact Mass480.18
IUPAC Name1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCCCCN(C)C)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C19H36N4S.HI/c1-19(2,17-12-11-15-24-17)16-22-18(20-3)21-13-9-7-6-8-10-14-23(4)5;/h11-12,15H,6-10,13-14,16H2,1-5H3,(H2,20,21,22);1H
InChIKeyMZHLUCAGSGCCQI-UHFFFAOYSA-N
XLogP4.32
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.32
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

2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111582712
methyl 7-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
CID 111582004
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582546
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582700
1-(3-butoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582716
ethyl 7-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
CID 111582016
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582574
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111581789
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582278
1-(2-ethoxyethyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582132
tert-butyl N-[2-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581497
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111582655

Frequently Asked Questions

What is the IUPAC name of 1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111582305) is 1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCCCCCN(C)C)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is MZHLUCAGSGCCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4S.HI/c1-19(2,17-12-11-15-24-17)16-22-18(20-3)21-13-9-7-6-8-10-14-23(4)5;/h11-12,15H,6-10,13-14,16H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 480.50 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111582305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).