N,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine

C21H40N2 — CID 89204377

IUPACN,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine
SMILESC=C/C=C/C(=C)CN(CCCC)CCCC(C)CNCCCC
InChIInChI=1S/C21H40N2/c1-6-9-13-21(5)19-23(16-11-8-3)17-12-14-20(4)18-22-15-10-7-2/h6,9,13,20,22H,1,5,7-8,10-12,14-19H2,2-4H3/b13-9+
InChIKeyXXDRBIKHEGFAHL-UKTHLTGXSA-N
MW320.57 g/mol
LogP5.19
Rot. Bonds16

About N,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine

N,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine (PubChem CID 89204377) has the molecular formula C21H40N2 and a molecular weight of 320.57 g/mol. Its IUPAC name is N,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine
PubChem CID89204377
Molecular FormulaC21H40N2
Molecular Weight320.57 g/mol
Exact Mass320.32
IUPAC NameN,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine
SMILESC=C/C=C/C(=C)CN(CCCC)CCCC(C)CNCCCC
InChIInChI=1S/C21H40N2/c1-6-9-13-21(5)19-23(16-11-8-3)17-12-14-20(4)18-22-15-10-7-2/h6,9,13,20,22H,1,5,7-8,10-12,14-19H2,2-4H3/b13-9+
InChIKeyXXDRBIKHEGFAHL-UKTHLTGXSA-N
XLogP5.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.57
LogP ≤ 55.19
H-Bond Donors ≤ 51
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,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine?
The IUPAC name of N,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine (CID 89204377) is N,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine.
What is the SMILES notation for N,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine?
The canonical SMILES for N,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine is C=C/C=C/C(=C)CN(CCCC)CCCC(C)CNCCCC.
What is the InChIKey of N,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine?
The InChIKey is XXDRBIKHEGFAHL-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H40N2/c1-6-9-13-21(5)19-23(16-11-8-3)17-12-14-20(4)18-22-15-10-7-2/h6,9,13,20,22H,1,5,7-8,10-12,14-19H2,2-4H3/b13-9+.
What are the key properties of N,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine?
N,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine has a molecular weight of 320.57 g/mol, XLogP of 5.19, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine is sourced from PubChem (CID 89204377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).