(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-aminoethyldisulfanyl)ethyl]docosa-1,4,7,10,13,16,19-heptaen-2-amine

C26H42N2S2 — CID 121242524

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-aminoethyldisulfanyl)ethyl]docosa-1,4,7,10,13,16,19-heptaen-2-amine
SMILESC=C(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)NCCSSCCN
InChIInChI=1S/C26H42N2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(2)28-23-25-30-29-24-22-27/h4-5,7-8,10-11,13-14,16-17,19-20,28H,2-3,6,9,12,15,18,21-25,27H2,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyPZJYKKWRDKZHGJ-JDPCYWKWSA-N
MW446.77 g/mol
LogP7.52
Rot. Bonds20

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-aminoethyldisulfanyl)ethyl]docosa-1,4,7,10,13,16,19-heptaen-2-amine

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-aminoethyldisulfanyl)ethyl]docosa-1,4,7,10,13,16,19-heptaen-2-amine (PubChem CID 121242524) has the molecular formula C26H42N2S2 and a molecular weight of 446.77 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-aminoethyldisulfanyl)ethyl]docosa-1,4,7,10,13,16,19-heptaen-2-amine.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-aminoethyldisulfanyl)ethyl]docosa-1,4,7,10,13,16,19-heptaen-2-amine
PubChem CID121242524
Molecular FormulaC26H42N2S2
Molecular Weight446.77 g/mol
Exact Mass446.28
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-aminoethyldisulfanyl)ethyl]docosa-1,4,7,10,13,16,19-heptaen-2-amine
SMILESC=C(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)NCCSSCCN
InChIInChI=1S/C26H42N2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(2)28-23-25-30-29-24-22-27/h4-5,7-8,10-11,13-14,16-17,19-20,28H,2-3,6,9,12,15,18,21-25,27H2,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyPZJYKKWRDKZHGJ-JDPCYWKWSA-N
XLogP7.52
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.77
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-aminoethyldisulfanyl)ethyl]docosa-1,4,7,10,13,16,19-heptaen-2-amine?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-aminoethyldisulfanyl)ethyl]docosa-1,4,7,10,13,16,19-heptaen-2-amine (CID 121242524) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-aminoethyldisulfanyl)ethyl]docosa-1,4,7,10,13,16,19-heptaen-2-amine.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-aminoethyldisulfanyl)ethyl]docosa-1,4,7,10,13,16,19-heptaen-2-amine?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-aminoethyldisulfanyl)ethyl]docosa-1,4,7,10,13,16,19-heptaen-2-amine is C=C(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)NCCSSCCN.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-aminoethyldisulfanyl)ethyl]docosa-1,4,7,10,13,16,19-heptaen-2-amine?
The InChIKey is PZJYKKWRDKZHGJ-JDPCYWKWSA-N. The full InChI is InChI=1S/C26H42N2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(2)28-23-25-30-29-24-22-27/h4-5,7-8,10-11,13-14,16-17,19-20,28H,2-3,6,9,12,15,18,21-25,27H2,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-aminoethyldisulfanyl)ethyl]docosa-1,4,7,10,13,16,19-heptaen-2-amine?
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-aminoethyldisulfanyl)ethyl]docosa-1,4,7,10,13,16,19-heptaen-2-amine has a molecular weight of 446.77 g/mol, XLogP of 7.52, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-(2-aminoethyldisulfanyl)ethyl]docosa-1,4,7,10,13,16,19-heptaen-2-amine is sourced from PubChem (CID 121242524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).