2-[2-(tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide

C17H37IN4 — CID 109483062

IUPAC2-[2-(tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\CCNC(C)(C)C)NCC.I
InChIInChI=1S/C17H36N4.HI/c1-7-9-10-11-12-15-21(6)16(18-8-2)19-13-14-20-17(3,4)5;/h7,20H,1,8-15H2,2-6H3,(H,18,19);1H
InChIKeyOHVGIJIXCXVUFJ-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.64
Rot. Bonds10

About 2-[2-(tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide

2-[2-(tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide (PubChem CID 109483062) has the molecular formula C17H37IN4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
PubChem CID109483062
Molecular FormulaC17H37IN4
Molecular Weight424.42 g/mol
Exact Mass424.21
IUPAC Name2-[2-(tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\CCNC(C)(C)C)NCC.I
InChIInChI=1S/C17H36N4.HI/c1-7-9-10-11-12-15-21(6)16(18-8-2)19-13-14-20-17(3,4)5;/h7,20H,1,8-15H2,2-6H3,(H,18,19);1H
InChIKeyOHVGIJIXCXVUFJ-UHFFFAOYSA-N
XLogP3.64
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.64
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Hept-6-enyl-1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 109484563
3-[2-(4-Ethylpiperazin-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109482906
3-[2-(4-Ethylpiperazin-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109482907
3-Ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109482944
3-Ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 109482945
1-Hept-6-enyl-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109482954
N-tert-butyl-2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]acetamide;hydroiodide
CID 109482960
N-tert-butyl-2-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109483006
N-tert-butyl-2-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]acetamide
CID 109483007
1-Hept-6-enyl-1,2-dimethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109483012
2-[2-(Tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483063
3-[2-(4-Ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483146

Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[2-(tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide (CID 109483062) is 2-[2-(tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N\CCNC(C)(C)C)NCC.I.
What is the InChIKey of 2-[2-(tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide?
The InChIKey is OHVGIJIXCXVUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4.HI/c1-7-9-10-11-12-15-21(6)16(18-8-2)19-13-14-20-17(3,4)5;/h7,20H,1,8-15H2,2-6H3,(H,18,19);1H.
What are the key properties of 2-[2-(tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide?
2-[2-(tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide has a molecular weight of 424.42 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 109483062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).