N-[2-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethyl]-N-[4-[4-[(2E)-2-(propyliminomethyl)penta-2,4-dienylidene]cyclohexyl]butyl]thiohydroxylamine

C28H47N3S — CID 126659973

IUPACN-[2-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethyl]-N-[4-[4-[(2E)-2-(propyliminomethyl)penta-2,4-dienylidene]cyclohexyl]butyl]thiohydroxylamine
SMILESC=C/C=C(C=C1CCC(CCCCN(S)CCNC(/C=C\C)=C/CC)CC1)/C=N/CCC
InChIInChI=1S/C28H47N3S/c1-5-11-27(24-29-19-8-4)23-26-17-15-25(16-18-26)14-9-10-21-31(32)22-20-30-28(12-6-2)13-7-3/h5-6,11-13,23-25,30,32H,1,7-10,14-22H2,2-4H3/b12-6-,26-23-,27-11+,28-13+,29-24+
InChIKeyZYHMEJJWTKVKSA-BBCMHLTLSA-N
MW457.77 g/mol
LogP7.47
Rot. Bonds16

About N-[2-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethyl]-N-[4-[4-[(2E)-2-(propyliminomethyl)penta-2,4-dienylidene]cyclohexyl]butyl]thiohydroxylamine

N-[2-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethyl]-N-[4-[4-[(2E)-2-(propyliminomethyl)penta-2,4-dienylidene]cyclohexyl]butyl]thiohydroxylamine (PubChem CID 126659973) has the molecular formula C28H47N3S and a molecular weight of 457.77 g/mol. Its IUPAC name is N-[2-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethyl]-N-[4-[4-[(2E)-2-(propyliminomethyl)penta-2,4-dienylidene]cyclohexyl]butyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[2-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethyl]-N-[4-[4-[(2E)-2-(propyliminomethyl)penta-2,4-dienylidene]cyclohexyl]butyl]thiohydroxylamine
PubChem CID126659973
Molecular FormulaC28H47N3S
Molecular Weight457.77 g/mol
Exact Mass457.35
IUPAC NameN-[2-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethyl]-N-[4-[4-[(2E)-2-(propyliminomethyl)penta-2,4-dienylidene]cyclohexyl]butyl]thiohydroxylamine
SMILESC=C/C=C(C=C1CCC(CCCCN(S)CCNC(/C=C\C)=C/CC)CC1)/C=N/CCC
InChIInChI=1S/C28H47N3S/c1-5-11-27(24-29-19-8-4)23-26-17-15-25(16-18-26)14-9-10-21-31(32)22-20-30-28(12-6-2)13-7-3/h5-6,11-13,23-25,30,32H,1,7-10,14-22H2,2-4H3/b12-6-,26-23-,27-11+,28-13+,29-24+
InChIKeyZYHMEJJWTKVKSA-BBCMHLTLSA-N
XLogP7.47
TPSA27.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.77
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethyl]-N-[4-[4-[(2E)-2-(propyliminomethyl)penta-2,4-dienylidene]cyclohexyl]butyl]thiohydroxylamine?
The IUPAC name of N-[2-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethyl]-N-[4-[4-[(2E)-2-(propyliminomethyl)penta-2,4-dienylidene]cyclohexyl]butyl]thiohydroxylamine (CID 126659973) is N-[2-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethyl]-N-[4-[4-[(2E)-2-(propyliminomethyl)penta-2,4-dienylidene]cyclohexyl]butyl]thiohydroxylamine.
What is the SMILES notation for N-[2-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethyl]-N-[4-[4-[(2E)-2-(propyliminomethyl)penta-2,4-dienylidene]cyclohexyl]butyl]thiohydroxylamine?
The canonical SMILES for N-[2-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethyl]-N-[4-[4-[(2E)-2-(propyliminomethyl)penta-2,4-dienylidene]cyclohexyl]butyl]thiohydroxylamine is C=C/C=C(C=C1CCC(CCCCN(S)CCNC(/C=C\C)=C/CC)CC1)/C=N/CCC.
What is the InChIKey of N-[2-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethyl]-N-[4-[4-[(2E)-2-(propyliminomethyl)penta-2,4-dienylidene]cyclohexyl]butyl]thiohydroxylamine?
The InChIKey is ZYHMEJJWTKVKSA-BBCMHLTLSA-N. The full InChI is InChI=1S/C28H47N3S/c1-5-11-27(24-29-19-8-4)23-26-17-15-25(16-18-26)14-9-10-21-31(32)22-20-30-28(12-6-2)13-7-3/h5-6,11-13,23-25,30,32H,1,7-10,14-22H2,2-4H3/b12-6-,26-23-,27-11+,28-13+,29-24+.
What are the key properties of N-[2-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethyl]-N-[4-[4-[(2E)-2-(propyliminomethyl)penta-2,4-dienylidene]cyclohexyl]butyl]thiohydroxylamine?
N-[2-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethyl]-N-[4-[4-[(2E)-2-(propyliminomethyl)penta-2,4-dienylidene]cyclohexyl]butyl]thiohydroxylamine has a molecular weight of 457.77 g/mol, XLogP of 7.47, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethyl]-N-[4-[4-[(2E)-2-(propyliminomethyl)penta-2,4-dienylidene]cyclohexyl]butyl]thiohydroxylamine is sourced from PubChem (CID 126659973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).