N'-ethyl-2-[(6Z,9Z,12Z,15Z)-henicosa-6,9,12,15-tetraenyl]-N-methylbutane-1,4-diamine

C28H52N2 — CID 130374590

IUPACN'-ethyl-2-[(6Z,9Z,12Z,15Z)-henicosa-6,9,12,15-tetraenyl]-N-methylbutane-1,4-diamine
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(CCNCC)CNC
InChIInChI=1S/C28H52N2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(27-29-3)25-26-30-5-2/h9-10,12-13,15-16,18-19,28-30H,4-8,11,14,17,20-27H2,1-3H3/b10-9-,13-12-,16-15-,19-18-
InChIKeyFZWZLMNDAXMBFX-SNPVRQPZSA-N
MW416.74 g/mol
LogP7.75
Rot. Bonds22

About N'-ethyl-2-[(6Z,9Z,12Z,15Z)-henicosa-6,9,12,15-tetraenyl]-N-methylbutane-1,4-diamine

N'-ethyl-2-[(6Z,9Z,12Z,15Z)-henicosa-6,9,12,15-tetraenyl]-N-methylbutane-1,4-diamine (PubChem CID 130374590) has the molecular formula C28H52N2 and a molecular weight of 416.74 g/mol. Its IUPAC name is N'-ethyl-2-[(6Z,9Z,12Z,15Z)-henicosa-6,9,12,15-tetraenyl]-N-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-ethyl-2-[(6Z,9Z,12Z,15Z)-henicosa-6,9,12,15-tetraenyl]-N-methylbutane-1,4-diamine
PubChem CID130374590
Molecular FormulaC28H52N2
Molecular Weight416.74 g/mol
Exact Mass416.41
IUPAC NameN'-ethyl-2-[(6Z,9Z,12Z,15Z)-henicosa-6,9,12,15-tetraenyl]-N-methylbutane-1,4-diamine
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(CCNCC)CNC
InChIInChI=1S/C28H52N2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(27-29-3)25-26-30-5-2/h9-10,12-13,15-16,18-19,28-30H,4-8,11,14,17,20-27H2,1-3H3/b10-9-,13-12-,16-15-,19-18-
InChIKeyFZWZLMNDAXMBFX-SNPVRQPZSA-N
XLogP7.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.74
LogP ≤ 57.75
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'-ethyl-2-[(6Z,9Z,12Z,15Z)-henicosa-6,9,12,15-tetraenyl]-N-methylbutane-1,4-diamine?
The IUPAC name of N'-ethyl-2-[(6Z,9Z,12Z,15Z)-henicosa-6,9,12,15-tetraenyl]-N-methylbutane-1,4-diamine (CID 130374590) is N'-ethyl-2-[(6Z,9Z,12Z,15Z)-henicosa-6,9,12,15-tetraenyl]-N-methylbutane-1,4-diamine.
What is the SMILES notation for N'-ethyl-2-[(6Z,9Z,12Z,15Z)-henicosa-6,9,12,15-tetraenyl]-N-methylbutane-1,4-diamine?
The canonical SMILES for N'-ethyl-2-[(6Z,9Z,12Z,15Z)-henicosa-6,9,12,15-tetraenyl]-N-methylbutane-1,4-diamine is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(CCNCC)CNC.
What is the InChIKey of N'-ethyl-2-[(6Z,9Z,12Z,15Z)-henicosa-6,9,12,15-tetraenyl]-N-methylbutane-1,4-diamine?
The InChIKey is FZWZLMNDAXMBFX-SNPVRQPZSA-N. The full InChI is InChI=1S/C28H52N2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(27-29-3)25-26-30-5-2/h9-10,12-13,15-16,18-19,28-30H,4-8,11,14,17,20-27H2,1-3H3/b10-9-,13-12-,16-15-,19-18-.
What are the key properties of N'-ethyl-2-[(6Z,9Z,12Z,15Z)-henicosa-6,9,12,15-tetraenyl]-N-methylbutane-1,4-diamine?
N'-ethyl-2-[(6Z,9Z,12Z,15Z)-henicosa-6,9,12,15-tetraenyl]-N-methylbutane-1,4-diamine has a molecular weight of 416.74 g/mol, XLogP of 7.75, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-2-[(6Z,9Z,12Z,15Z)-henicosa-6,9,12,15-tetraenyl]-N-methylbutane-1,4-diamine is sourced from PubChem (CID 130374590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).