N,N'-bis(3,4-dihydro-2H-pyrrol-5-yl)dodecane-1,12-diamine

C20H38N4 — CID 24740530

IUPACN,N'-bis(3,4-dihydro-2H-pyrrol-5-yl)dodecane-1,12-diamine
SMILESC(CCCCCCNC1=NCCC1)CCCCCNC1=NCCC1
InChIInChI=1S/C20H38N4/c1(3-5-7-9-15-21-19-13-11-17-23-19)2-4-6-8-10-16-22-20-14-12-18-24-20/h1-18H2,(H,21,23)(H,22,24)
InChIKeyIUGLXKSMWKGVBH-UHFFFAOYSA-N
MW334.55 g/mol
LogP4.45
Rot. Bonds13

About N,N'-bis(3,4-dihydro-2H-pyrrol-5-yl)dodecane-1,12-diamine

N,N'-bis(3,4-dihydro-2H-pyrrol-5-yl)dodecane-1,12-diamine (PubChem CID 24740530) has the molecular formula C20H38N4 and a molecular weight of 334.55 g/mol. Its IUPAC name is N,N'-bis(3,4-dihydro-2H-pyrrol-5-yl)dodecane-1,12-diamine.

Molecular Properties

Compound NameN,N'-bis(3,4-dihydro-2H-pyrrol-5-yl)dodecane-1,12-diamine
PubChem CID24740530
Molecular FormulaC20H38N4
Molecular Weight334.55 g/mol
Exact Mass334.31
IUPAC NameN,N'-bis(3,4-dihydro-2H-pyrrol-5-yl)dodecane-1,12-diamine
SMILESC(CCCCCCNC1=NCCC1)CCCCCNC1=NCCC1
InChIInChI=1S/C20H38N4/c1(3-5-7-9-15-21-19-13-11-17-23-19)2-4-6-8-10-16-22-20-14-12-18-24-20/h1-18H2,(H,21,23)(H,22,24)
InChIKeyIUGLXKSMWKGVBH-UHFFFAOYSA-N
XLogP4.45
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3,4-dihydro-2H-pyrrol-5-yl)dodecane-1,12-diamine?
The IUPAC name of N,N'-bis(3,4-dihydro-2H-pyrrol-5-yl)dodecane-1,12-diamine (CID 24740530) is N,N'-bis(3,4-dihydro-2H-pyrrol-5-yl)dodecane-1,12-diamine.
What is the SMILES notation for N,N'-bis(3,4-dihydro-2H-pyrrol-5-yl)dodecane-1,12-diamine?
The canonical SMILES for N,N'-bis(3,4-dihydro-2H-pyrrol-5-yl)dodecane-1,12-diamine is C(CCCCCCNC1=NCCC1)CCCCCNC1=NCCC1.
What is the InChIKey of N,N'-bis(3,4-dihydro-2H-pyrrol-5-yl)dodecane-1,12-diamine?
The InChIKey is IUGLXKSMWKGVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4/c1(3-5-7-9-15-21-19-13-11-17-23-19)2-4-6-8-10-16-22-20-14-12-18-24-20/h1-18H2,(H,21,23)(H,22,24).
What are the key properties of N,N'-bis(3,4-dihydro-2H-pyrrol-5-yl)dodecane-1,12-diamine?
N,N'-bis(3,4-dihydro-2H-pyrrol-5-yl)dodecane-1,12-diamine has a molecular weight of 334.55 g/mol, XLogP of 4.45, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3,4-dihydro-2H-pyrrol-5-yl)dodecane-1,12-diamine is sourced from PubChem (CID 24740530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).