N-cyano-N'-[12-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]dodecyl]pyrrolidine-1-carboximidamide

C24H42N8 — CID 86580340

IUPACN-cyano-N'-[12-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]dodecyl]pyrrolidine-1-carboximidamide
SMILESN#CN/C(=N\CCCCCCCCCCCC/N=C(\NC#N)N1CCCC1)N1CCCC1
InChIInChI=1S/C24H42N8/c25-21-29-23(31-17-11-12-18-31)27-15-9-7-5-3-1-2-4-6-8-10-16-28-24(30-22-26)32-19-13-14-20-32/h1-20H2,(H,27,29)(H,28,30)
InChIKeyLUSMCVPTBYGGCD-UHFFFAOYSA-N
MW442.66 g/mol
LogP3.93
Rot. Bonds13

About N-cyano-N'-[12-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]dodecyl]pyrrolidine-1-carboximidamide

N-cyano-N'-[12-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]dodecyl]pyrrolidine-1-carboximidamide (PubChem CID 86580340) has the molecular formula C24H42N8 and a molecular weight of 442.66 g/mol. Its IUPAC name is N-cyano-N'-[12-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]dodecyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-[12-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]dodecyl]pyrrolidine-1-carboximidamide
PubChem CID86580340
Molecular FormulaC24H42N8
Molecular Weight442.66 g/mol
Exact Mass442.35
IUPAC NameN-cyano-N'-[12-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]dodecyl]pyrrolidine-1-carboximidamide
SMILESN#CN/C(=N\CCCCCCCCCCCC/N=C(\NC#N)N1CCCC1)N1CCCC1
InChIInChI=1S/C24H42N8/c25-21-29-23(31-17-11-12-18-31)27-15-9-7-5-3-1-2-4-6-8-10-16-28-24(30-22-26)32-19-13-14-20-32/h1-20H2,(H,27,29)(H,28,30)
InChIKeyLUSMCVPTBYGGCD-UHFFFAOYSA-N
XLogP3.93
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.66
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-(5-methylhexyl)pyrrolidine-1-carboximidamide
CID 111790182
(N-butyl-C-pyrrolidin-1-ylcarbonimidoyl)urea
CID 118455560
N'-[6-[[amino(azepan-1-yl)methylidene]amino]hexyl]azepane-1-carboximidamide
CID 110062207
N'-(5-cyclohexyloxypentyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111758749
N'-[6-[[amino(piperidin-1-yl)methylidene]amino]hexyl]piperidine-1-carboximidamide;hydroiodide
CID 110062182
N-ethyl-N'-[2-[ethyl(propyl)amino]ethyl]pyrrolidine-1-carboximidamide
CID 111833709
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955415
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide
CID 110956756
N-ethyl-N'-[4-(4-methylphenoxy)butyl]pyrrolidine-1-carboximidamide
CID 110955508
4-acetyl-N-ethyl-N'-nonylpiperazine-1-carboximidamide;hydroiodide
CID 110963690
N-ethyl-N'-[3-(oxan-4-yloxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111770641
N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955493

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[12-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]dodecyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-cyano-N'-[12-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]dodecyl]pyrrolidine-1-carboximidamide (CID 86580340) is N-cyano-N'-[12-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]dodecyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-cyano-N'-[12-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]dodecyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-cyano-N'-[12-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]dodecyl]pyrrolidine-1-carboximidamide is N#CN/C(=N\CCCCCCCCCCCC/N=C(\NC#N)N1CCCC1)N1CCCC1.
What is the InChIKey of N-cyano-N'-[12-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]dodecyl]pyrrolidine-1-carboximidamide?
The InChIKey is LUSMCVPTBYGGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N8/c25-21-29-23(31-17-11-12-18-31)27-15-9-7-5-3-1-2-4-6-8-10-16-28-24(30-22-26)32-19-13-14-20-32/h1-20H2,(H,27,29)(H,28,30).
What are the key properties of N-cyano-N'-[12-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]dodecyl]pyrrolidine-1-carboximidamide?
N-cyano-N'-[12-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]dodecyl]pyrrolidine-1-carboximidamide has a molecular weight of 442.66 g/mol, XLogP of 3.93, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[12-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]dodecyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 86580340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).