3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

C21H44IN5 — CID 109483750

IUPAC3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CC(C(C)C)N1CCN(C)CC1)NCC.I
InChIInChI=1S/C21H43N5.HI/c1-7-9-10-11-12-13-25(6)21(22-8-2)23-18-20(19(3)4)26-16-14-24(5)15-17-26;/h7,19-20H,1,8-18H2,2-6H3,(H,22,23);1H
InChIKeyHXAWMLSGGFBPOU-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.52
Rot. Bonds11

About 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 109483750) has the molecular formula C21H44IN5 and a molecular weight of 493.52 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID109483750
Molecular FormulaC21H44IN5
Molecular Weight493.52 g/mol
Exact Mass493.26
IUPAC Name3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CC(C(C)C)N1CCN(C)CC1)NCC.I
InChIInChI=1S/C21H43N5.HI/c1-7-9-10-11-12-13-25(6)21(22-8-2)23-18-20(19(3)4)26-16-14-24(5)15-17-26;/h7,19-20H,1,8-18H2,2-6H3,(H,22,23);1H
InChIKeyHXAWMLSGGFBPOU-UHFFFAOYSA-N
XLogP3.52
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.52
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

1-Hept-6-enyl-1,2-dimethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109483380
1-Hept-6-enyl-1,2-dimethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109483381
1,2-Dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109496879
3-Ethyl-1-methyl-1-pent-4-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109498319
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 109483750) is 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N/CC(C(C)C)N1CCN(C)CC1)NCC.I.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is HXAWMLSGGFBPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5.HI/c1-7-9-10-11-12-13-25(6)21(22-8-2)23-18-20(19(3)4)26-16-14-24(5)15-17-26;/h7,19-20H,1,8-18H2,2-6H3,(H,22,23);1H.
What are the key properties of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 493.52 g/mol, XLogP of 3.52, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 109483750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).