1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine;hydroiodide

C13H28IN3 — CID 109495986

IUPAC1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/C)NCCCCC.I
InChIInChI=1S/C13H27N3.HI/c1-5-7-9-11-15-13(14-3)16(4)12-10-8-6-2;/h6H,2,5,7-12H2,1,3-4H3,(H,14,15);1H
InChIKeyRWLBABTZGQYWMV-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.27
Rot. Bonds8

About 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine;hydroiodide

1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine;hydroiodide (PubChem CID 109495986) has the molecular formula C13H28IN3 and a molecular weight of 353.29 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine;hydroiodide
PubChem CID109495986
Molecular FormulaC13H28IN3
Molecular Weight353.29 g/mol
Exact Mass353.13
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/C)NCCCCC.I
InChIInChI=1S/C13H27N3.HI/c1-5-7-9-11-15-13(14-3)16(4)12-10-8-6-2;/h6H,2,5,7-12H2,1,3-4H3,(H,14,15);1H
InChIKeyRWLBABTZGQYWMV-UHFFFAOYSA-N
XLogP3.27
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine;hydroiodide (CID 109495986) is 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine;hydroiodide is C=CCCCN(C)/C(=N/C)NCCCCC.I.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine;hydroiodide?
The InChIKey is RWLBABTZGQYWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3.HI/c1-5-7-9-11-15-13(14-3)16(4)12-10-8-6-2;/h6H,2,5,7-12H2,1,3-4H3,(H,14,15);1H.
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine;hydroiodide?
1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine;hydroiodide has a molecular weight of 353.29 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-pent-4-enyl-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 109495986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).