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

C18H34N2 — CID 90126664

IUPACN'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]propane-1,3-diamine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CNCCCN
InChIInChI=1S/C18H34N2/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-15-20-14-7-13-19/h8,10,12,20H,5-7,9,11,13-15,19H2,1-4H3/b17-10+,18-12+
InChIKeyKESBBHIYXUANDD-VZRGJMDUSA-N
MW278.48 g/mol
LogP4.34
Rot. Bonds11

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

N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]propane-1,3-diamine (PubChem CID 90126664) has the molecular formula C18H34N2 and a molecular weight of 278.48 g/mol. Its IUPAC name is N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]propane-1,3-diamine
PubChem CID90126664
Molecular FormulaC18H34N2
Molecular Weight278.48 g/mol
Exact Mass278.27
IUPAC NameN'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]propane-1,3-diamine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CNCCCN
InChIInChI=1S/C18H34N2/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-15-20-14-7-13-19/h8,10,12,20H,5-7,9,11,13-15,19H2,1-4H3/b17-10+,18-12+
InChIKeyKESBBHIYXUANDD-VZRGJMDUSA-N
XLogP4.34
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.48
LogP ≤ 54.34
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]propane-1,3-diamine?
The IUPAC name of N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]propane-1,3-diamine (CID 90126664) is N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]propane-1,3-diamine.
What is the SMILES notation for N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]propane-1,3-diamine?
The canonical SMILES for N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]propane-1,3-diamine is CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCCCN.
What is the InChIKey of N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]propane-1,3-diamine?
The InChIKey is KESBBHIYXUANDD-VZRGJMDUSA-N. The full InChI is InChI=1S/C18H34N2/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-15-20-14-7-13-19/h8,10,12,20H,5-7,9,11,13-15,19H2,1-4H3/b17-10+,18-12+.
What are the key properties of N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]propane-1,3-diamine?
N'-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]propane-1,3-diamine has a molecular weight of 278.48 g/mol, XLogP of 4.34, 11 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]propane-1,3-diamine is sourced from PubChem (CID 90126664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).