N-buta-1,3-dien-2-yl-6-butan-2-yl-6-hexyl-N'-methylundecane-1,11-diamine

C26H52N2 — CID 167216309

IUPACN-buta-1,3-dien-2-yl-6-butan-2-yl-6-hexyl-N'-methylundecane-1,11-diamine
SMILESC=CC(=C)NCCCCCC(CCCCCC)(CCCCCNC)C(C)CC
InChIInChI=1S/C26H52N2/c1-7-10-11-14-19-26(24(4)8-2,20-15-12-17-22-27-6)21-16-13-18-23-28-25(5)9-3/h9,24,27-28H,3,5,7-8,10-23H2,1-2,4,6H3
InChIKeyCFQDWIXFBZXZRE-UHFFFAOYSA-N
MW392.72 g/mol
LogP7.62
Rot. Bonds21

About N-buta-1,3-dien-2-yl-6-butan-2-yl-6-hexyl-N'-methylundecane-1,11-diamine

N-buta-1,3-dien-2-yl-6-butan-2-yl-6-hexyl-N'-methylundecane-1,11-diamine (PubChem CID 167216309) has the molecular formula C26H52N2 and a molecular weight of 392.72 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-6-butan-2-yl-6-hexyl-N'-methylundecane-1,11-diamine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-6-butan-2-yl-6-hexyl-N'-methylundecane-1,11-diamine
PubChem CID167216309
Molecular FormulaC26H52N2
Molecular Weight392.72 g/mol
Exact Mass392.41
IUPAC NameN-buta-1,3-dien-2-yl-6-butan-2-yl-6-hexyl-N'-methylundecane-1,11-diamine
SMILESC=CC(=C)NCCCCCC(CCCCCC)(CCCCCNC)C(C)CC
InChIInChI=1S/C26H52N2/c1-7-10-11-14-19-26(24(4)8-2,20-15-12-17-22-27-6)21-16-13-18-23-28-25(5)9-3/h9,24,27-28H,3,5,7-8,10-23H2,1-2,4,6H3
InChIKeyCFQDWIXFBZXZRE-UHFFFAOYSA-N
XLogP7.62
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.72
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-6-butan-2-yl-6-hexyl-N'-methylundecane-1,11-diamine?
The IUPAC name of N-buta-1,3-dien-2-yl-6-butan-2-yl-6-hexyl-N'-methylundecane-1,11-diamine (CID 167216309) is N-buta-1,3-dien-2-yl-6-butan-2-yl-6-hexyl-N'-methylundecane-1,11-diamine.
What is the SMILES notation for N-buta-1,3-dien-2-yl-6-butan-2-yl-6-hexyl-N'-methylundecane-1,11-diamine?
The canonical SMILES for N-buta-1,3-dien-2-yl-6-butan-2-yl-6-hexyl-N'-methylundecane-1,11-diamine is C=CC(=C)NCCCCCC(CCCCCC)(CCCCCNC)C(C)CC.
What is the InChIKey of N-buta-1,3-dien-2-yl-6-butan-2-yl-6-hexyl-N'-methylundecane-1,11-diamine?
The InChIKey is CFQDWIXFBZXZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N2/c1-7-10-11-14-19-26(24(4)8-2,20-15-12-17-22-27-6)21-16-13-18-23-28-25(5)9-3/h9,24,27-28H,3,5,7-8,10-23H2,1-2,4,6H3.
What are the key properties of N-buta-1,3-dien-2-yl-6-butan-2-yl-6-hexyl-N'-methylundecane-1,11-diamine?
N-buta-1,3-dien-2-yl-6-butan-2-yl-6-hexyl-N'-methylundecane-1,11-diamine has a molecular weight of 392.72 g/mol, XLogP of 7.62, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-6-butan-2-yl-6-hexyl-N'-methylundecane-1,11-diamine is sourced from PubChem (CID 167216309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).