1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide

C18H42IN5 — CID 111691207

IUPAC1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCC(C)(C)CN(C)C.I
InChIInChI=1S/C18H41N5.HI/c1-15(2)23(16(3)4)12-10-11-20-17(19-7)21-13-18(5,6)14-22(8)9;/h15-16H,10-14H2,1-9H3,(H2,19,20,21);1H
InChIKeyAHDZYBBINVQVSQ-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.87
Rot. Bonds10

About 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide

1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide (PubChem CID 111691207) has the molecular formula C18H42IN5 and a molecular weight of 455.47 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
PubChem CID111691207
Molecular FormulaC18H42IN5
Molecular Weight455.47 g/mol
Exact Mass455.25
IUPAC Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCC(C)(C)CN(C)C.I
InChIInChI=1S/C18H41N5.HI/c1-15(2)23(16(3)4)12-10-11-20-17(19-7)21-13-18(5,6)14-22(8)9;/h15-16H,10-14H2,1-9H3,(H2,19,20,21);1H
InChIKeyAHDZYBBINVQVSQ-UHFFFAOYSA-N
XLogP2.87
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.87
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-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978250
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401641
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224966
1-butyl-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692306
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200143
tert-butyl N-[2-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111691913
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111691437
1-[3-[di(propan-2-yl)amino]propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691909
1-[3-[di(propan-2-yl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111692570
1-[4-(diethylamino)butyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111691494
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111692531
methyl 3-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111692185

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide (CID 111691207) is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCN(C(C)C)C(C)C)NCC(C)(C)CN(C)C.I.
What is the InChIKey of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?
The InChIKey is AHDZYBBINVQVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H41N5.HI/c1-15(2)23(16(3)4)12-10-11-20-17(19-7)21-13-18(5,6)14-22(8)9;/h15-16H,10-14H2,1-9H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 455.47 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111691207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).