N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine

C19H36N2 — CID 90126666

IUPACN'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CNCCCCN
InChIInChI=1S/C19H36N2/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-16-21-15-6-5-14-20/h9,11,13,21H,5-8,10,12,14-16,20H2,1-4H3/b18-11+,19-13+
InChIKeyXSVVQHKMJPUNSL-NWLVNBMCSA-N
MW292.51 g/mol
LogP4.73
Rot. Bonds12

About N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine

N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine (PubChem CID 90126666) has the molecular formula C19H36N2 and a molecular weight of 292.51 g/mol. Its IUPAC name is N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine
PubChem CID90126666
Molecular FormulaC19H36N2
Molecular Weight292.51 g/mol
Exact Mass292.29
IUPAC NameN'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CNCCCCN
InChIInChI=1S/C19H36N2/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-16-21-15-6-5-14-20/h9,11,13,21H,5-8,10,12,14-16,20H2,1-4H3/b18-11+,19-13+
InChIKeyXSVVQHKMJPUNSL-NWLVNBMCSA-N
XLogP4.73
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine?
The IUPAC name of N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine (CID 90126666) is N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine?
The canonical SMILES for N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine is CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCCCCN.
What is the InChIKey of N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine?
The InChIKey is XSVVQHKMJPUNSL-NWLVNBMCSA-N. The full InChI is InChI=1S/C19H36N2/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-16-21-15-6-5-14-20/h9,11,13,21H,5-8,10,12,14-16,20H2,1-4H3/b18-11+,19-13+.
What are the key properties of N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine?
N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine has a molecular weight of 292.51 g/mol, XLogP of 4.73, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]butane-1,4-diamine is sourced from PubChem (CID 90126666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).