3-(3-butoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

C15H32IN3O — CID 109498979

IUPAC3-(3-butoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/C)NCCCOCCCC.I
InChIInChI=1S/C15H31N3O.HI/c1-5-7-9-12-18(4)15(16-3)17-11-10-14-19-13-8-6-2;/h5H,1,6-14H2,2-4H3,(H,16,17);1H
InChIKeyQKYKLBJDHBRQBU-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.28
Rot. Bonds11

About 3-(3-butoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

3-(3-butoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109498979) has the molecular formula C15H32IN3O and a molecular weight of 397.35 g/mol. Its IUPAC name is 3-(3-butoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-(3-butoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109498979
Molecular FormulaC15H32IN3O
Molecular Weight397.35 g/mol
Exact Mass397.16
IUPAC Name3-(3-butoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/C)NCCCOCCCC.I
InChIInChI=1S/C15H31N3O.HI/c1-5-7-9-12-18(4)15(16-3)17-11-10-14-19-13-8-6-2;/h5H,1,6-14H2,2-4H3,(H,16,17);1H
InChIKeyQKYKLBJDHBRQBU-UHFFFAOYSA-N
XLogP3.28
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109482908
1,2-Dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109495874
1,2-Dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109495875
3-Ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109496992
3-Ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109496993
2-(2-Ethoxyethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483046
2-(2-Ethoxyethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483047
3-Ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide
CID 109483164
3-Ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine
CID 109483165
1-Hept-6-enyl-1,2-dimethyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 109483174
1-Hept-6-enyl-1,2-dimethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 109483175
3-[3-(Cyclopropylmethoxy)propyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483256

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-(3-butoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (CID 109498979) is 3-(3-butoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-(3-butoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-(3-butoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/C)NCCCOCCCC.I.
What is the InChIKey of 3-(3-butoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is QKYKLBJDHBRQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O.HI/c1-5-7-9-12-18(4)15(16-3)17-11-10-14-19-13-8-6-2;/h5H,1,6-14H2,2-4H3,(H,16,17);1H.
What are the key properties of 3-(3-butoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
3-(3-butoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 397.35 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109498979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).