(14E,18E,22E)-13,13,14-trimethyltetracosa-14,18,22-triene-1,12-diamine

C27H52N2 — CID 88922317

IUPAC(14E,18E,22E)-13,13,14-trimethyltetracosa-14,18,22-triene-1,12-diamine
SMILESC/C=C/CC/C=C/CC/C=C(\C)C(C)(C)C(N)CCCCCCCCCCCN
InChIInChI=1S/C27H52N2/c1-5-6-7-8-9-13-16-19-22-25(2)27(3,4)26(29)23-20-17-14-11-10-12-15-18-21-24-28/h5-6,9,13,22,26H,7-8,10-12,14-21,23-24,28-29H2,1-4H3/b6-5+,13-9+,25-22+
InChIKeyPTUJXXCMHZGWDY-URXZAWMKSA-N
MW404.73 g/mol
LogP7.84
Rot. Bonds19

About (14E,18E,22E)-13,13,14-trimethyltetracosa-14,18,22-triene-1,12-diamine

(14E,18E,22E)-13,13,14-trimethyltetracosa-14,18,22-triene-1,12-diamine (PubChem CID 88922317) has the molecular formula C27H52N2 and a molecular weight of 404.73 g/mol. Its IUPAC name is (14E,18E,22E)-13,13,14-trimethyltetracosa-14,18,22-triene-1,12-diamine.

Molecular Properties

Compound Name(14E,18E,22E)-13,13,14-trimethyltetracosa-14,18,22-triene-1,12-diamine
PubChem CID88922317
Molecular FormulaC27H52N2
Molecular Weight404.73 g/mol
Exact Mass404.41
IUPAC Name(14E,18E,22E)-13,13,14-trimethyltetracosa-14,18,22-triene-1,12-diamine
SMILESC/C=C/CC/C=C/CC/C=C(\C)C(C)(C)C(N)CCCCCCCCCCCN
InChIInChI=1S/C27H52N2/c1-5-6-7-8-9-13-16-19-22-25(2)27(3,4)26(29)23-20-17-14-11-10-12-15-18-21-24-28/h5-6,9,13,22,26H,7-8,10-12,14-21,23-24,28-29H2,1-4H3/b6-5+,13-9+,25-22+
InChIKeyPTUJXXCMHZGWDY-URXZAWMKSA-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 (14E,18E,22E)-13,13,14-trimethyltetracosa-14,18,22-triene-1,12-diamine?
The IUPAC name of (14E,18E,22E)-13,13,14-trimethyltetracosa-14,18,22-triene-1,12-diamine (CID 88922317) is (14E,18E,22E)-13,13,14-trimethyltetracosa-14,18,22-triene-1,12-diamine.
What is the SMILES notation for (14E,18E,22E)-13,13,14-trimethyltetracosa-14,18,22-triene-1,12-diamine?
The canonical SMILES for (14E,18E,22E)-13,13,14-trimethyltetracosa-14,18,22-triene-1,12-diamine is C/C=C/CC/C=C/CC/C=C(\C)C(C)(C)C(N)CCCCCCCCCCCN.
What is the InChIKey of (14E,18E,22E)-13,13,14-trimethyltetracosa-14,18,22-triene-1,12-diamine?
The InChIKey is PTUJXXCMHZGWDY-URXZAWMKSA-N. The full InChI is InChI=1S/C27H52N2/c1-5-6-7-8-9-13-16-19-22-25(2)27(3,4)26(29)23-20-17-14-11-10-12-15-18-21-24-28/h5-6,9,13,22,26H,7-8,10-12,14-21,23-24,28-29H2,1-4H3/b6-5+,13-9+,25-22+.
What are the key properties of (14E,18E,22E)-13,13,14-trimethyltetracosa-14,18,22-triene-1,12-diamine?
(14E,18E,22E)-13,13,14-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 (14E,18E,22E)-13,13,14-trimethyltetracosa-14,18,22-triene-1,12-diamine is sourced from PubChem (CID 88922317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).