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

C23H38N2S — CID 144805363

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;ethane
SMILESC#CC(C)/C=C\C(SC1CC=CC=C1N(C)CCNCC)=C(C)C.CC
InChIInChI=1S/C21H32N2S.C2H6/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;1-2/h1,9-11,13-14,18,21-22H,8,12,15-16H2,2-6H3;1-2H3/b14-13-;
InChIKeyUCBIVBBQBRGWSI-HPWRNOGASA-N
MW374.64 g/mol
LogP5.62
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;ethane

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 (PubChem CID 144805363) has the molecular formula C23H38N2S and a molecular weight of 374.64 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;ethane.

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;ethane
PubChem CID144805363
Molecular FormulaC23H38N2S
Molecular Weight374.64 g/mol
Exact Mass374.28
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;ethane
SMILESC#CC(C)/C=C\C(SC1CC=CC=C1N(C)CCNCC)=C(C)C.CC
InChIInChI=1S/C21H32N2S.C2H6/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;1-2/h1,9-11,13-14,18,21-22H,8,12,15-16H2,2-6H3;1-2H3/b14-13-;
InChIKeyUCBIVBBQBRGWSI-HPWRNOGASA-N
XLogP5.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.64
LogP ≤ 55.62
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;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
CID 144805364

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;ethane?
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;ethane (CID 144805363) 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;ethane.
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;ethane?
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;ethane is C#CC(C)/C=C\C(SC1CC=CC=C1N(C)CCNCC)=C(C)C.CC.
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;ethane?
The InChIKey is UCBIVBBQBRGWSI-HPWRNOGASA-N. The full InChI is InChI=1S/C21H32N2S.C2H6/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;1-2/h1,9-11,13-14,18,21-22H,8,12,15-16H2,2-6H3;1-2H3/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;ethane?
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 has a molecular weight of 374.64 g/mol, XLogP of 5.62, 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;ethane is sourced from PubChem (CID 144805363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).