N-[2-[[(6Z)-2,6-bis(ethenyl)nona-6,8-dienyl]-(cyclohexa-1,5-dien-1-ylmethyl)amino]ethyl]thiohydroxylamine

C22H34N2S — CID 144921266

IUPACN-[2-[[(6Z)-2,6-bis(ethenyl)nona-6,8-dienyl]-(cyclohexa-1,5-dien-1-ylmethyl)amino]ethyl]thiohydroxylamine
SMILESC=C/C=C(\C=C)CCCC(C=C)CN(CCNS)CC1=CCCC=C1
InChIInChI=1S/C22H34N2S/c1-4-11-20(5-2)14-10-15-21(6-3)18-24(17-16-23-25)19-22-12-8-7-9-13-22/h4-6,8,11-13,21,23,25H,1-3,7,9-10,14-19H2/b20-11+
InChIKeyVDIRKHSIKVQNEE-RGVLZGJSSA-N
MW358.60 g/mol
LogP5.27
Rot. Bonds14

About N-[2-[[(6Z)-2,6-bis(ethenyl)nona-6,8-dienyl]-(cyclohexa-1,5-dien-1-ylmethyl)amino]ethyl]thiohydroxylamine

N-[2-[[(6Z)-2,6-bis(ethenyl)nona-6,8-dienyl]-(cyclohexa-1,5-dien-1-ylmethyl)amino]ethyl]thiohydroxylamine (PubChem CID 144921266) has the molecular formula C22H34N2S and a molecular weight of 358.60 g/mol. Its IUPAC name is N-[2-[[(6Z)-2,6-bis(ethenyl)nona-6,8-dienyl]-(cyclohexa-1,5-dien-1-ylmethyl)amino]ethyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[2-[[(6Z)-2,6-bis(ethenyl)nona-6,8-dienyl]-(cyclohexa-1,5-dien-1-ylmethyl)amino]ethyl]thiohydroxylamine
PubChem CID144921266
Molecular FormulaC22H34N2S
Molecular Weight358.60 g/mol
Exact Mass358.24
IUPAC NameN-[2-[[(6Z)-2,6-bis(ethenyl)nona-6,8-dienyl]-(cyclohexa-1,5-dien-1-ylmethyl)amino]ethyl]thiohydroxylamine
SMILESC=C/C=C(\C=C)CCCC(C=C)CN(CCNS)CC1=CCCC=C1
InChIInChI=1S/C22H34N2S/c1-4-11-20(5-2)14-10-15-21(6-3)18-24(17-16-23-25)19-22-12-8-7-9-13-22/h4-6,8,11-13,21,23,25H,1-3,7,9-10,14-19H2/b20-11+
InChIKeyVDIRKHSIKVQNEE-RGVLZGJSSA-N
XLogP5.27
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.60
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(6Z)-2,6-bis(ethenyl)nona-6,8-dienyl]-(cyclohexa-1,5-dien-1-ylmethyl)amino]ethyl]thiohydroxylamine?
The IUPAC name of N-[2-[[(6Z)-2,6-bis(ethenyl)nona-6,8-dienyl]-(cyclohexa-1,5-dien-1-ylmethyl)amino]ethyl]thiohydroxylamine (CID 144921266) is N-[2-[[(6Z)-2,6-bis(ethenyl)nona-6,8-dienyl]-(cyclohexa-1,5-dien-1-ylmethyl)amino]ethyl]thiohydroxylamine.
What is the SMILES notation for N-[2-[[(6Z)-2,6-bis(ethenyl)nona-6,8-dienyl]-(cyclohexa-1,5-dien-1-ylmethyl)amino]ethyl]thiohydroxylamine?
The canonical SMILES for N-[2-[[(6Z)-2,6-bis(ethenyl)nona-6,8-dienyl]-(cyclohexa-1,5-dien-1-ylmethyl)amino]ethyl]thiohydroxylamine is C=C/C=C(\C=C)CCCC(C=C)CN(CCNS)CC1=CCCC=C1.
What is the InChIKey of N-[2-[[(6Z)-2,6-bis(ethenyl)nona-6,8-dienyl]-(cyclohexa-1,5-dien-1-ylmethyl)amino]ethyl]thiohydroxylamine?
The InChIKey is VDIRKHSIKVQNEE-RGVLZGJSSA-N. The full InChI is InChI=1S/C22H34N2S/c1-4-11-20(5-2)14-10-15-21(6-3)18-24(17-16-23-25)19-22-12-8-7-9-13-22/h4-6,8,11-13,21,23,25H,1-3,7,9-10,14-19H2/b20-11+.
What are the key properties of N-[2-[[(6Z)-2,6-bis(ethenyl)nona-6,8-dienyl]-(cyclohexa-1,5-dien-1-ylmethyl)amino]ethyl]thiohydroxylamine?
N-[2-[[(6Z)-2,6-bis(ethenyl)nona-6,8-dienyl]-(cyclohexa-1,5-dien-1-ylmethyl)amino]ethyl]thiohydroxylamine has a molecular weight of 358.60 g/mol, XLogP of 5.27, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(6Z)-2,6-bis(ethenyl)nona-6,8-dienyl]-(cyclohexa-1,5-dien-1-ylmethyl)amino]ethyl]thiohydroxylamine is sourced from PubChem (CID 144921266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).