4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol

C39H60N4S — CID 143831388

IUPAC4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol
SMILESC=C(CC)CCCCCN1CCN(c2ccc(C(=C3C=CC(N(C)C)C=C3)c3ccc(N(C)C)cc3)cc2)CC1.CC.CS
InChIInChI=1S/C36H50N4.C2H6.CH4S/c1-7-29(2)11-9-8-10-24-39-25-27-40(28-26-39)35-22-16-32(17-23-35)36(30-12-18-33(19-13-30)37(3)4)31-14-20-34(21-15-31)38(5)6;2*1-2/h12-23,33H,2,7-11,24-28H2,1,3-6H3;1-2H3;2H,1H3/b36-30-;;
InChIKeySFMDKIOJXXNOJK-HVFZEETOSA-N
MW617.00 g/mol
LogP8.83
Rot. Bonds12

About 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol

4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol (PubChem CID 143831388) has the molecular formula C39H60N4S and a molecular weight of 617.00 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol.

Molecular Properties

Compound Name4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol
PubChem CID143831388
Molecular FormulaC39H60N4S
Molecular Weight617.00 g/mol
Exact Mass616.45
IUPAC Name4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol
SMILESC=C(CC)CCCCCN1CCN(c2ccc(C(=C3C=CC(N(C)C)C=C3)c3ccc(N(C)C)cc3)cc2)CC1.CC.CS
InChIInChI=1S/C36H50N4.C2H6.CH4S/c1-7-29(2)11-9-8-10-24-39-25-27-40(28-26-39)35-22-16-32(17-23-35)36(30-12-18-33(19-13-30)37(3)4)31-14-20-34(21-15-31)38(5)6;2*1-2/h12-23,33H,2,7-11,24-28H2,1,3-6H3;1-2H3;2H,1H3/b36-30-;;
InChIKeySFMDKIOJXXNOJK-HVFZEETOSA-N
XLogP8.83
TPSA12.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.00
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol 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

[4-[[4-(dimethylamino)phenyl]-[4-[4-(6-methoxy-6-oxohexyl)piperazin-1-yl]phenyl]methylidene]cyclohexa-2,5-dien-1-yl]-methylazanium
CID 143831377
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
4-(dimethylamino)-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 38810454
N,N-dimethyl-4-[1-(4-piperidin-1-ylphenyl)ethenyl]aniline
CID 19868016
N-[4-(dimethylamino)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 109033786
ethane;methanol;4-methylidene-1-[4-(4-prop-1-en-2-ylphenyl)piperazin-1-yl]hexan-1-one
CID 143059130
2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid
CID 23171931
4-(dimethylamino)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 36565155
butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 150450633
[4-(dimethylamino)phenyl]-(4-morpholin-4-ylphenyl)methanone
CID 101130657
[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281574
4-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 155453460

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol?
The IUPAC name of 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol (CID 143831388) is 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol.
What is the SMILES notation for 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol?
The canonical SMILES for 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol is C=C(CC)CCCCCN1CCN(c2ccc(C(=C3C=CC(N(C)C)C=C3)c3ccc(N(C)C)cc3)cc2)CC1.CC.CS.
What is the InChIKey of 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol?
The InChIKey is SFMDKIOJXXNOJK-HVFZEETOSA-N. The full InChI is InChI=1S/C36H50N4.C2H6.CH4S/c1-7-29(2)11-9-8-10-24-39-25-27-40(28-26-39)35-22-16-32(17-23-35)36(30-12-18-33(19-13-30)37(3)4)31-14-20-34(21-15-31)38(5)6;2*1-2/h12-23,33H,2,7-11,24-28H2,1,3-6H3;1-2H3;2H,1H3/b36-30-;;.
What are the key properties of 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol?
4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol has a molecular weight of 617.00 g/mol, XLogP of 8.83, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol is sourced from PubChem (CID 143831388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).