1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide

C14H33IN4 — CID 111084886

IUPAC1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide
SMILESCN(C)CCCCCCC/N=C(\N)NC(C)(C)C.I
InChIInChI=1S/C14H32N4.HI/c1-14(2,3)17-13(15)16-11-9-7-6-8-10-12-18(4)5;/h6-12H2,1-5H3,(H3,15,16,17);1H
InChIKeyRHEXTJXWSUKIRC-UHFFFAOYSA-N
MW384.35 g/mol
LogP2.82
Rot. Bonds8

About 1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide

1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide (PubChem CID 111084886) has the molecular formula C14H33IN4 and a molecular weight of 384.35 g/mol. Its IUPAC name is 1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide
PubChem CID111084886
Molecular FormulaC14H33IN4
Molecular Weight384.35 g/mol
Exact Mass384.17
IUPAC Name1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide
SMILESCN(C)CCCCCCC/N=C(\N)NC(C)(C)C.I
InChIInChI=1S/C14H32N4.HI/c1-14(2,3)17-13(15)16-11-9-7-6-8-10-12-18(4)5;/h6-12H2,1-5H3,(H3,15,16,17);1H
InChIKeyRHEXTJXWSUKIRC-UHFFFAOYSA-N
XLogP2.82
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-tert-butyl-2-[3-(dimethylamino)propyl]guanidine;hydroiodide
CID 110912093
1-tert-butyl-2-(5-methoxypentyl)guanidine
CID 103646401
methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide
CID 111029119
1-tert-butyl-2-[2-(diethylamino)ethyl]guanidine;hydroiodide
CID 110911999
methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
CID 111040535
2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine
CID 111084897
2-[7-(dimethylamino)heptyl]-1-(4-ethylphenyl)guanidine
CID 111084905
2-[7-(dimethylamino)heptyl]-1-(3-methylbutyl)guanidine
CID 111084873
ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
CID 111072905
1-cyclohexyl-2-[7-(dimethylamino)heptyl]guanidine
CID 111084877
tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026948
1-tert-butyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035627

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide (CID 111084886) is 1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide is CN(C)CCCCCCC/N=C(\N)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide?
The InChIKey is RHEXTJXWSUKIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4.HI/c1-14(2,3)17-13(15)16-11-9-7-6-8-10-12-18(4)5;/h6-12H2,1-5H3,(H3,15,16,17);1H.
What are the key properties of 1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide?
1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide has a molecular weight of 384.35 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide is sourced from PubChem (CID 111084886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).