3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide

C18H38IN3O2 — CID 109482936

IUPAC3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\CC(O)COCC(C)C)NCC.I
InChIInChI=1S/C18H37N3O2.HI/c1-6-8-9-10-11-12-21(5)18(19-7-2)20-13-17(22)15-23-14-16(3)4;/h6,16-17,22H,1,7-15H2,2-5H3,(H,19,20);1H
InChIKeyQNXIRWVLWMTHSB-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.28
Rot. Bonds13

About 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide

3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide (PubChem CID 109482936) has the molecular formula C18H38IN3O2 and a molecular weight of 455.43 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide
PubChem CID109482936
Molecular FormulaC18H38IN3O2
Molecular Weight455.43 g/mol
Exact Mass455.20
IUPAC Name3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\CC(O)COCC(C)C)NCC.I
InChIInChI=1S/C18H37N3O2.HI/c1-6-8-9-10-11-12-21(5)18(19-7-2)20-13-17(22)15-23-14-16(3)4;/h6,16-17,22H,1,7-15H2,2-5H3,(H,19,20);1H
InChIKeyQNXIRWVLWMTHSB-UHFFFAOYSA-N
XLogP3.28
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.28
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine
CID 109482937
1-Hept-6-enyl-1,2-dimethyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 109483174
3-Ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
CID 109483630
1-Hept-6-enyl-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 109483724
1-Hept-6-enyl-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine
CID 109483725
3-Ethyl-1-hept-6-enyl-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 109483726
3-Ethyl-1-hept-6-enyl-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine
CID 109483727
2-[3-(Cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109484276
2-[3-(Cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484277
3-Ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109495940
3-Ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine
CID 109495941
2-(3-Ethoxy-4-methylpentyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496317

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide (CID 109482936) is 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N\CC(O)COCC(C)C)NCC.I.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide?
The InChIKey is QNXIRWVLWMTHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O2.HI/c1-6-8-9-10-11-12-21(5)18(19-7-2)20-13-17(22)15-23-14-16(3)4;/h6,16-17,22H,1,7-15H2,2-5H3,(H,19,20);1H.
What are the key properties of 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide?
3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide has a molecular weight of 455.43 g/mol, XLogP of 3.28, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hept-6-enyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 109482936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).