3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide

C17H36IN5 — CID 109484366

IUPAC3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCC1CN(C)CCN1C.I
InChIInChI=1S/C17H35N5.HI/c1-6-7-8-9-10-11-22(5)17(18-2)19-14-16-15-20(3)12-13-21(16)4;/h6,16H,1,7-15H2,2-5H3,(H,18,19);1H
InChIKeyGOPFRTXXKPILRX-UHFFFAOYSA-N
MW437.41 g/mol
LogP2.10
Rot. Bonds8

About 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide

3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (PubChem CID 109484366) has the molecular formula C17H36IN5 and a molecular weight of 437.41 g/mol. Its IUPAC name is 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
PubChem CID109484366
Molecular FormulaC17H36IN5
Molecular Weight437.41 g/mol
Exact Mass437.20
IUPAC Name3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCC1CN(C)CCN1C.I
InChIInChI=1S/C17H35N5.HI/c1-6-7-8-9-10-11-22(5)17(18-2)19-14-16-15-20(3)12-13-21(16)4;/h6,16H,1,7-15H2,2-5H3,(H,18,19);1H
InChIKeyGOPFRTXXKPILRX-UHFFFAOYSA-N
XLogP2.10
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Ethyl-1-hept-6-enyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109482924
1-Ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 112031048
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
2-[2-(Tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483062
2-[2-(Tert-butylamino)ethyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483063
1-Hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 109483116
1-Hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine
CID 109483117
3-[2-(4-Ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483146
3-[2-(4-Ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483147

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (CID 109484366) is 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCC1CN(C)CCN1C.I.
What is the InChIKey of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The InChIKey is GOPFRTXXKPILRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5.HI/c1-6-7-8-9-10-11-22(5)17(18-2)19-14-16-15-20(3)12-13-21(16)4;/h6,16H,1,7-15H2,2-5H3,(H,18,19);1H.
What are the key properties of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide has a molecular weight of 437.41 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109484366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).