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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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).