N,N'-bis(2,3,4,5-tetrahydropyridin-6-yl)dodecane-1,12-diamine

C22H42N4 — CID 24740531

IUPACN,N'-bis(2,3,4,5-tetrahydropyridin-6-yl)dodecane-1,12-diamine
SMILESC(CCCCCCNC1=NCCCC1)CCCCCNC1=NCCCC1
InChIInChI=1S/C22H42N4/c1(3-5-7-11-17-23-21-15-9-13-19-25-21)2-4-6-8-12-18-24-22-16-10-14-20-26-22/h1-20H2,(H,23,25)(H,24,26)
InChIKeyKFKANPBZYWZYIZ-UHFFFAOYSA-N
MW362.61 g/mol
LogP5.23
Rot. Bonds13

About N,N'-bis(2,3,4,5-tetrahydropyridin-6-yl)dodecane-1,12-diamine

N,N'-bis(2,3,4,5-tetrahydropyridin-6-yl)dodecane-1,12-diamine (PubChem CID 24740531) has the molecular formula C22H42N4 and a molecular weight of 362.61 g/mol. Its IUPAC name is N,N'-bis(2,3,4,5-tetrahydropyridin-6-yl)dodecane-1,12-diamine.

Molecular Properties

Compound NameN,N'-bis(2,3,4,5-tetrahydropyridin-6-yl)dodecane-1,12-diamine
PubChem CID24740531
Molecular FormulaC22H42N4
Molecular Weight362.61 g/mol
Exact Mass362.34
IUPAC NameN,N'-bis(2,3,4,5-tetrahydropyridin-6-yl)dodecane-1,12-diamine
SMILESC(CCCCCCNC1=NCCCC1)CCCCCNC1=NCCCC1
InChIInChI=1S/C22H42N4/c1(3-5-7-11-17-23-21-15-9-13-19-25-21)2-4-6-8-12-18-24-22-16-10-14-20-26-22/h1-20H2,(H,23,25)(H,24,26)
InChIKeyKFKANPBZYWZYIZ-UHFFFAOYSA-N
XLogP5.23
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.61
LogP ≤ 55.23
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(2,3,4,5-tetrahydropyridin-6-yl)dodecane-1,12-diamine?
The IUPAC name of N,N'-bis(2,3,4,5-tetrahydropyridin-6-yl)dodecane-1,12-diamine (CID 24740531) is N,N'-bis(2,3,4,5-tetrahydropyridin-6-yl)dodecane-1,12-diamine.
What is the SMILES notation for N,N'-bis(2,3,4,5-tetrahydropyridin-6-yl)dodecane-1,12-diamine?
The canonical SMILES for N,N'-bis(2,3,4,5-tetrahydropyridin-6-yl)dodecane-1,12-diamine is C(CCCCCCNC1=NCCCC1)CCCCCNC1=NCCCC1.
What is the InChIKey of N,N'-bis(2,3,4,5-tetrahydropyridin-6-yl)dodecane-1,12-diamine?
The InChIKey is KFKANPBZYWZYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4/c1(3-5-7-11-17-23-21-15-9-13-19-25-21)2-4-6-8-12-18-24-22-16-10-14-20-26-22/h1-20H2,(H,23,25)(H,24,26).
What are the key properties of N,N'-bis(2,3,4,5-tetrahydropyridin-6-yl)dodecane-1,12-diamine?
N,N'-bis(2,3,4,5-tetrahydropyridin-6-yl)dodecane-1,12-diamine has a molecular weight of 362.61 g/mol, XLogP of 5.23, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2,3,4,5-tetrahydropyridin-6-yl)dodecane-1,12-diamine is sourced from PubChem (CID 24740531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).