1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

C16H35IN4 — CID 111034761

IUPAC1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CCCN1CCCC1.I
InChIInChI=1S/C16H34N4.HI/c1-14(2)8-6-9-15(3)19-16(17)18-10-7-13-20-11-4-5-12-20;/h14-15H,4-13H2,1-3H3,(H3,17,18,19);1H
InChIKeyPBDVTZAQUKFEQZ-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.21
Rot. Bonds9

About 1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111034761) has the molecular formula C16H35IN4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111034761
Molecular FormulaC16H35IN4
Molecular Weight410.39 g/mol
Exact Mass410.19
IUPAC Name1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CCCN1CCCC1.I
InChIInChI=1S/C16H34N4.HI/c1-14(2)8-6-9-15(3)19-16(17)18-10-7-13-20-11-4-5-12-20;/h14-15H,4-13H2,1-3H3,(H3,17,18,19);1H
InChIKeyPBDVTZAQUKFEQZ-UHFFFAOYSA-N
XLogP3.21
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-butan-2-yl-2-(5-piperidin-1-ylpentyl)guanidine
CID 111117681
1-(6-methylheptan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111767978
1-(6-methylheptan-2-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058307
1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066866
1-hydroxy-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 62991903
1-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 62991555
1-[4-[[amino-(butan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 110927221
1-(6-methylheptan-2-yl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111821065
1-(4-methylpentyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111054905
2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111816057
2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111057067
N-[3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]propyl]-2-methylpropanamide
CID 109467765

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 111034761) is 1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is CC(C)CCCC(C)N/C(N)=N/CCCN1CCCC1.I.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is PBDVTZAQUKFEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4.HI/c1-14(2)8-6-9-15(3)19-16(17)18-10-7-13-20-11-4-5-12-20;/h14-15H,4-13H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 410.39 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111034761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).