N'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine

C21H32N2S — CID 144805364

IUPACN'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine
SMILESC#CC(C)/C=C\C(SC1CC=CC=C1N(C)CCNCC)=C(C)C
InChIInChI=1S/C21H32N2S/c1-7-18(5)13-14-20(17(3)4)24-21-12-10-9-11-19(21)23(6)16-15-22-8-2/h1,9-11,13-14,18,21-22H,8,12,15-16H2,2-6H3/b14-13-
InChIKeyLAFYHDCEBJOAKC-YPKPFQOOSA-N
MW344.57 g/mol
LogP4.59
Rot. Bonds9

About N'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine

N'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine (PubChem CID 144805364) has the molecular formula C21H32N2S and a molecular weight of 344.57 g/mol. Its IUPAC name is N'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine
PubChem CID144805364
Molecular FormulaC21H32N2S
Molecular Weight344.57 g/mol
Exact Mass344.23
IUPAC NameN'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine
SMILESC#CC(C)/C=C\C(SC1CC=CC=C1N(C)CCNCC)=C(C)C
InChIInChI=1S/C21H32N2S/c1-7-18(5)13-14-20(17(3)4)24-21-12-10-9-11-19(21)23(6)16-15-22-8-2/h1,9-11,13-14,18,21-22H,8,12,15-16H2,2-6H3/b14-13-
InChIKeyLAFYHDCEBJOAKC-YPKPFQOOSA-N
XLogP4.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine with MolForge

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Related Compounds

1-[2-[(Z)-5-methyloct-5-en-2-yn-4-yl]sulfanylcyclohexa-1,3,4-trien-1-yl]piperazine
CID 137467473
acetylene;(2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine
CID 142583791
N'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine;ethane
CID 144805363

Frequently Asked Questions

What is the IUPAC name of N'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine (CID 144805364) is N'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine is C#CC(C)/C=C\C(SC1CC=CC=C1N(C)CCNCC)=C(C)C.
What is the InChIKey of N'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine?
The InChIKey is LAFYHDCEBJOAKC-YPKPFQOOSA-N. The full InChI is InChI=1S/C21H32N2S/c1-7-18(5)13-14-20(17(3)4)24-21-12-10-9-11-19(21)23(6)16-15-22-8-2/h1,9-11,13-14,18,21-22H,8,12,15-16H2,2-6H3/b14-13-.
What are the key properties of N'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine?
N'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine has a molecular weight of 344.57 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[(4Z)-2,6-dimethylocta-2,4-dien-7-yn-3-yl]sulfanylcyclohexa-1,3-dien-1-yl]-N-ethyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 144805364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).