11,11,12-trimethyltetracosa-14,18,22-triene-1,12-diamine

C27H52N2 — CID 173469406

IUPAC11,11,12-trimethyltetracosa-14,18,22-triene-1,12-diamine
SMILESCC=CCCC=CCCC=CCC(C)(N)C(C)(C)CCCCCCCCCCN
InChIInChI=1S/C27H52N2/c1-5-6-7-8-9-10-11-15-18-21-24-27(4,29)26(2,3)23-20-17-14-12-13-16-19-22-25-28/h5-6,9-10,18,21H,7-8,11-17,19-20,22-25,28-29H2,1-4H3
InChIKeyYHWAJOJABWSLBA-UHFFFAOYSA-N
MW404.73 g/mol
LogP7.84
Rot. Bonds19

About 11,11,12-trimethyltetracosa-14,18,22-triene-1,12-diamine

11,11,12-trimethyltetracosa-14,18,22-triene-1,12-diamine (PubChem CID 173469406) has the molecular formula C27H52N2 and a molecular weight of 404.73 g/mol. Its IUPAC name is 11,11,12-trimethyltetracosa-14,18,22-triene-1,12-diamine.

Molecular Properties

Compound Name11,11,12-trimethyltetracosa-14,18,22-triene-1,12-diamine
PubChem CID173469406
Molecular FormulaC27H52N2
Molecular Weight404.73 g/mol
Exact Mass404.41
IUPAC Name11,11,12-trimethyltetracosa-14,18,22-triene-1,12-diamine
SMILESCC=CCCC=CCCC=CCC(C)(N)C(C)(C)CCCCCCCCCCN
InChIInChI=1S/C27H52N2/c1-5-6-7-8-9-10-11-15-18-21-24-27(4,29)26(2,3)23-20-17-14-12-13-16-19-22-25-28/h5-6,9-10,18,21H,7-8,11-17,19-20,22-25,28-29H2,1-4H3
InChIKeyYHWAJOJABWSLBA-UHFFFAOYSA-N
XLogP7.84
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.73
LogP ≤ 57.84
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 11,11,12-trimethyltetracosa-14,18,22-triene-1,12-diamine?
The IUPAC name of 11,11,12-trimethyltetracosa-14,18,22-triene-1,12-diamine (CID 173469406) is 11,11,12-trimethyltetracosa-14,18,22-triene-1,12-diamine.
What is the SMILES notation for 11,11,12-trimethyltetracosa-14,18,22-triene-1,12-diamine?
The canonical SMILES for 11,11,12-trimethyltetracosa-14,18,22-triene-1,12-diamine is CC=CCCC=CCCC=CCC(C)(N)C(C)(C)CCCCCCCCCCN.
What is the InChIKey of 11,11,12-trimethyltetracosa-14,18,22-triene-1,12-diamine?
The InChIKey is YHWAJOJABWSLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N2/c1-5-6-7-8-9-10-11-15-18-21-24-27(4,29)26(2,3)23-20-17-14-12-13-16-19-22-25-28/h5-6,9-10,18,21H,7-8,11-17,19-20,22-25,28-29H2,1-4H3.
What are the key properties of 11,11,12-trimethyltetracosa-14,18,22-triene-1,12-diamine?
11,11,12-trimethyltetracosa-14,18,22-triene-1,12-diamine has a molecular weight of 404.73 g/mol, XLogP of 7.84, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11,12-trimethyltetracosa-14,18,22-triene-1,12-diamine is sourced from PubChem (CID 173469406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).