N-methyl-N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-methyliminohepta-1,3,5-trienyl]aniline

C20H29N3S2 — CID 129060416

IUPACN-methyl-N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-methyliminohepta-1,3,5-trienyl]aniline
SMILESC/N=C/C=C\C=C\C=C\c1ccc(N(C)CCSSCCNC)cc1
InChIInChI=1S/C20H29N3S2/c1-21-14-8-6-4-5-7-9-19-10-12-20(13-11-19)23(3)16-18-25-24-17-15-22-2/h4-14,22H,15-18H2,1-3H3/b5-4+,8-6-,9-7+,21-14+
InChIKeyKHVWAWBJEBLLID-SGXXOORUSA-N
MW375.61 g/mol
LogP4.55
Rot. Bonds12

About N-methyl-N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-methyliminohepta-1,3,5-trienyl]aniline

N-methyl-N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-methyliminohepta-1,3,5-trienyl]aniline (PubChem CID 129060416) has the molecular formula C20H29N3S2 and a molecular weight of 375.61 g/mol. Its IUPAC name is N-methyl-N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-methyliminohepta-1,3,5-trienyl]aniline.

Molecular Properties

Compound NameN-methyl-N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-methyliminohepta-1,3,5-trienyl]aniline
PubChem CID129060416
Molecular FormulaC20H29N3S2
Molecular Weight375.61 g/mol
Exact Mass375.18
IUPAC NameN-methyl-N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-methyliminohepta-1,3,5-trienyl]aniline
SMILESC/N=C/C=C\C=C\C=C\c1ccc(N(C)CCSSCCNC)cc1
InChIInChI=1S/C20H29N3S2/c1-21-14-8-6-4-5-7-9-19-10-12-20(13-11-19)23(3)16-18-25-24-17-15-22-2/h4-14,22H,15-18H2,1-3H3/b5-4+,8-6-,9-7+,21-14+
InChIKeyKHVWAWBJEBLLID-SGXXOORUSA-N
XLogP4.55
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.61
LogP ≤ 54.55
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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-methyliminohepta-1,3,5-trienyl]aniline?
The IUPAC name of N-methyl-N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-methyliminohepta-1,3,5-trienyl]aniline (CID 129060416) is N-methyl-N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-methyliminohepta-1,3,5-trienyl]aniline.
What is the SMILES notation for N-methyl-N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-methyliminohepta-1,3,5-trienyl]aniline?
The canonical SMILES for N-methyl-N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-methyliminohepta-1,3,5-trienyl]aniline is C/N=C/C=C\C=C\C=C\c1ccc(N(C)CCSSCCNC)cc1.
What is the InChIKey of N-methyl-N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-methyliminohepta-1,3,5-trienyl]aniline?
The InChIKey is KHVWAWBJEBLLID-SGXXOORUSA-N. The full InChI is InChI=1S/C20H29N3S2/c1-21-14-8-6-4-5-7-9-19-10-12-20(13-11-19)23(3)16-18-25-24-17-15-22-2/h4-14,22H,15-18H2,1-3H3/b5-4+,8-6-,9-7+,21-14+.
What are the key properties of N-methyl-N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-methyliminohepta-1,3,5-trienyl]aniline?
N-methyl-N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-methyliminohepta-1,3,5-trienyl]aniline has a molecular weight of 375.61 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[2-(methylamino)ethyldisulfanyl]ethyl]-4-[(1E,3E,5Z)-7-methyliminohepta-1,3,5-trienyl]aniline is sourced from PubChem (CID 129060416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).