N-[3-[(2Z,7Z)-5-ethyl-9-[(Z)-2-(methylamino)ethenyl]sulfanyldeca-2,7,9-trien-5-yl]-5-methylcyclohexyl]cyclohexa-1,5-dien-1-amine

C28H44N2S — CID 121486555

IUPACN-[3-[(2Z,7Z)-5-ethyl-9-[(Z)-2-(methylamino)ethenyl]sulfanyldeca-2,7,9-trien-5-yl]-5-methylcyclohexyl]cyclohexa-1,5-dien-1-amine
SMILESC=C(/C=C\CC(CC)(C/C=C\C)C1CC(C)CC(NC2=CCCC=C2)C1)S/C=C\NC
InChIInChI=1S/C28H44N2S/c1-6-8-16-28(7-2,17-12-13-24(4)31-19-18-29-5)25-20-23(3)21-27(22-25)30-26-14-10-9-11-15-26/h6,8,10,12-15,18-19,23,25,27,29-30H,4,7,9,11,16-17,20-22H2,1-3,5H3/b8-6-,13-12-,19-18-
InChIKeyLFVLSMODJUEMDH-KNBKZBFGSA-N
MW440.74 g/mol
LogP7.86
Rot. Bonds12

About N-[3-[(2Z,7Z)-5-ethyl-9-[(Z)-2-(methylamino)ethenyl]sulfanyldeca-2,7,9-trien-5-yl]-5-methylcyclohexyl]cyclohexa-1,5-dien-1-amine

N-[3-[(2Z,7Z)-5-ethyl-9-[(Z)-2-(methylamino)ethenyl]sulfanyldeca-2,7,9-trien-5-yl]-5-methylcyclohexyl]cyclohexa-1,5-dien-1-amine (PubChem CID 121486555) has the molecular formula C28H44N2S and a molecular weight of 440.74 g/mol. Its IUPAC name is N-[3-[(2Z,7Z)-5-ethyl-9-[(Z)-2-(methylamino)ethenyl]sulfanyldeca-2,7,9-trien-5-yl]-5-methylcyclohexyl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-[3-[(2Z,7Z)-5-ethyl-9-[(Z)-2-(methylamino)ethenyl]sulfanyldeca-2,7,9-trien-5-yl]-5-methylcyclohexyl]cyclohexa-1,5-dien-1-amine
PubChem CID121486555
Molecular FormulaC28H44N2S
Molecular Weight440.74 g/mol
Exact Mass440.32
IUPAC NameN-[3-[(2Z,7Z)-5-ethyl-9-[(Z)-2-(methylamino)ethenyl]sulfanyldeca-2,7,9-trien-5-yl]-5-methylcyclohexyl]cyclohexa-1,5-dien-1-amine
SMILESC=C(/C=C\CC(CC)(C/C=C\C)C1CC(C)CC(NC2=CCCC=C2)C1)S/C=C\NC
InChIInChI=1S/C28H44N2S/c1-6-8-16-28(7-2,17-12-13-24(4)31-19-18-29-5)25-20-23(3)21-27(22-25)30-26-14-10-9-11-15-26/h6,8,10,12-15,18-19,23,25,27,29-30H,4,7,9,11,16-17,20-22H2,1-3,5H3/b8-6-,13-12-,19-18-
InChIKeyLFVLSMODJUEMDH-KNBKZBFGSA-N
XLogP7.86
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.74
LogP ≤ 57.86
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'}

Analyze N-[3-[(2Z,7Z)-5-ethyl-9-[(Z)-2-(methylamino)ethenyl]sulfanyldeca-2,7,9-trien-5-yl]-5-methylcyclohexyl]cyclohexa-1,5-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2Z,7Z)-5-ethyl-9-[(Z)-2-(methylamino)ethenyl]sulfanyldeca-2,7,9-trien-5-yl]-5-methylcyclohexyl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of N-[3-[(2Z,7Z)-5-ethyl-9-[(Z)-2-(methylamino)ethenyl]sulfanyldeca-2,7,9-trien-5-yl]-5-methylcyclohexyl]cyclohexa-1,5-dien-1-amine (CID 121486555) is N-[3-[(2Z,7Z)-5-ethyl-9-[(Z)-2-(methylamino)ethenyl]sulfanyldeca-2,7,9-trien-5-yl]-5-methylcyclohexyl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-[3-[(2Z,7Z)-5-ethyl-9-[(Z)-2-(methylamino)ethenyl]sulfanyldeca-2,7,9-trien-5-yl]-5-methylcyclohexyl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-[3-[(2Z,7Z)-5-ethyl-9-[(Z)-2-(methylamino)ethenyl]sulfanyldeca-2,7,9-trien-5-yl]-5-methylcyclohexyl]cyclohexa-1,5-dien-1-amine is C=C(/C=C\CC(CC)(C/C=C\C)C1CC(C)CC(NC2=CCCC=C2)C1)S/C=C\NC.
What is the InChIKey of N-[3-[(2Z,7Z)-5-ethyl-9-[(Z)-2-(methylamino)ethenyl]sulfanyldeca-2,7,9-trien-5-yl]-5-methylcyclohexyl]cyclohexa-1,5-dien-1-amine?
The InChIKey is LFVLSMODJUEMDH-KNBKZBFGSA-N. The full InChI is InChI=1S/C28H44N2S/c1-6-8-16-28(7-2,17-12-13-24(4)31-19-18-29-5)25-20-23(3)21-27(22-25)30-26-14-10-9-11-15-26/h6,8,10,12-15,18-19,23,25,27,29-30H,4,7,9,11,16-17,20-22H2,1-3,5H3/b8-6-,13-12-,19-18-.
What are the key properties of N-[3-[(2Z,7Z)-5-ethyl-9-[(Z)-2-(methylamino)ethenyl]sulfanyldeca-2,7,9-trien-5-yl]-5-methylcyclohexyl]cyclohexa-1,5-dien-1-amine?
N-[3-[(2Z,7Z)-5-ethyl-9-[(Z)-2-(methylamino)ethenyl]sulfanyldeca-2,7,9-trien-5-yl]-5-methylcyclohexyl]cyclohexa-1,5-dien-1-amine has a molecular weight of 440.74 g/mol, XLogP of 7.86, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2Z,7Z)-5-ethyl-9-[(Z)-2-(methylamino)ethenyl]sulfanyldeca-2,7,9-trien-5-yl]-5-methylcyclohexyl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 121486555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).