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

C19H40IN5 — CID 109482944

IUPAC3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CC(C)N1CCN(C)CC1)NCC.I
InChIInChI=1S/C19H39N5.HI/c1-6-8-9-10-11-12-23(5)19(20-7-2)21-17-18(3)24-15-13-22(4)14-16-24;/h6,18H,1,7-17H2,2-5H3,(H,20,21);1H
InChIKeyHJUIWNBMFVPAAP-UHFFFAOYSA-N
MW465.47 g/mol
LogP2.88
Rot. Bonds10

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

3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 109482944) has the molecular formula C19H40IN5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID109482944
Molecular FormulaC19H40IN5
Molecular Weight465.47 g/mol
Exact Mass465.23
IUPAC Name3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CC(C)N1CCN(C)CC1)NCC.I
InChIInChI=1S/C19H39N5.HI/c1-6-8-9-10-11-12-23(5)19(20-7-2)21-17-18(3)24-15-13-22(4)14-16-24;/h6,18H,1,7-17H2,2-5H3,(H,20,21);1H
InChIKeyHJUIWNBMFVPAAP-UHFFFAOYSA-N
XLogP2.88
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.88
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

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
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
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
3-Ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483148
3-Ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1-methylguanidine
CID 109483149
3-Ethyl-1-hept-6-enyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 109483160
3-Ethyl-1-hept-6-enyl-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 109483161

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 109482944) is 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N/CC(C)N1CCN(C)CC1)NCC.I.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is HJUIWNBMFVPAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5.HI/c1-6-8-9-10-11-12-23(5)19(20-7-2)21-17-18(3)24-15-13-22(4)14-16-24;/h6,18H,1,7-17H2,2-5H3,(H,20,21);1H.
What are the key properties of 3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 465.47 g/mol, XLogP of 2.88, 10 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-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109482944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).