N-methyl-3-(methyldisulfanyl)-4-[[(9Z,12Z)-octadeca-9,12-dienyl]disulfanyl]butan-1-amine

C24H47NS4 — CID 155073419

IUPACN-methyl-3-(methyldisulfanyl)-4-[[(9Z,12Z)-octadeca-9,12-dienyl]disulfanyl]butan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCSSCC(CCNC)SSC
InChIInChI=1S/C24H47NS4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-28-23-24(29-26-3)20-21-25-2/h8-9,11-12,24-25H,4-7,10,13-23H2,1-3H3/b9-8-,12-11-
InChIKeyFNSFROHATNVIDQ-MURFETPASA-N
MW477.92 g/mol
LogP9.17
Rot. Bonds23

About N-methyl-3-(methyldisulfanyl)-4-[[(9Z,12Z)-octadeca-9,12-dienyl]disulfanyl]butan-1-amine

N-methyl-3-(methyldisulfanyl)-4-[[(9Z,12Z)-octadeca-9,12-dienyl]disulfanyl]butan-1-amine (PubChem CID 155073419) has the molecular formula C24H47NS4 and a molecular weight of 477.92 g/mol. Its IUPAC name is N-methyl-3-(methyldisulfanyl)-4-[[(9Z,12Z)-octadeca-9,12-dienyl]disulfanyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(methyldisulfanyl)-4-[[(9Z,12Z)-octadeca-9,12-dienyl]disulfanyl]butan-1-amine
PubChem CID155073419
Molecular FormulaC24H47NS4
Molecular Weight477.92 g/mol
Exact Mass477.26
IUPAC NameN-methyl-3-(methyldisulfanyl)-4-[[(9Z,12Z)-octadeca-9,12-dienyl]disulfanyl]butan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCSSCC(CCNC)SSC
InChIInChI=1S/C24H47NS4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-28-23-24(29-26-3)20-21-25-2/h8-9,11-12,24-25H,4-7,10,13-23H2,1-3H3/b9-8-,12-11-
InChIKeyFNSFROHATNVIDQ-MURFETPASA-N
XLogP9.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.92
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-methyl-3-(methyldisulfanyl)-4-[[(9Z,12Z)-octadeca-9,12-dienyl]disulfanyl]butan-1-amine?
The IUPAC name of N-methyl-3-(methyldisulfanyl)-4-[[(9Z,12Z)-octadeca-9,12-dienyl]disulfanyl]butan-1-amine (CID 155073419) is N-methyl-3-(methyldisulfanyl)-4-[[(9Z,12Z)-octadeca-9,12-dienyl]disulfanyl]butan-1-amine.
What is the SMILES notation for N-methyl-3-(methyldisulfanyl)-4-[[(9Z,12Z)-octadeca-9,12-dienyl]disulfanyl]butan-1-amine?
The canonical SMILES for N-methyl-3-(methyldisulfanyl)-4-[[(9Z,12Z)-octadeca-9,12-dienyl]disulfanyl]butan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCSSCC(CCNC)SSC.
What is the InChIKey of N-methyl-3-(methyldisulfanyl)-4-[[(9Z,12Z)-octadeca-9,12-dienyl]disulfanyl]butan-1-amine?
The InChIKey is FNSFROHATNVIDQ-MURFETPASA-N. The full InChI is InChI=1S/C24H47NS4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-28-23-24(29-26-3)20-21-25-2/h8-9,11-12,24-25H,4-7,10,13-23H2,1-3H3/b9-8-,12-11-.
What are the key properties of N-methyl-3-(methyldisulfanyl)-4-[[(9Z,12Z)-octadeca-9,12-dienyl]disulfanyl]butan-1-amine?
N-methyl-3-(methyldisulfanyl)-4-[[(9Z,12Z)-octadeca-9,12-dienyl]disulfanyl]butan-1-amine has a molecular weight of 477.92 g/mol, XLogP of 9.17, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(methyldisulfanyl)-4-[[(9Z,12Z)-octadeca-9,12-dienyl]disulfanyl]butan-1-amine is sourced from PubChem (CID 155073419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).