(E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane

C34H50Cl2N2O2S — CID 143297153

IUPAC(E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane
SMILESC=C(/C=C\C(=C/C)CN(CCOCc1ccccc1)/C(Sc1cc(Cl)cc(Cl)c1)=C(\NC)C(C)C)OC.CC.CC
InChIInChI=1S/C30H38Cl2N2O2S.2C2H6/c1-7-24(14-13-23(4)35-6)20-34(15-16-36-21-25-11-9-8-10-12-25)30(29(33-5)22(2)3)37-28-18-26(31)17-27(32)19-28;2*1-2/h7-14,17-19,22,33H,4,15-16,20-21H2,1-3,5-6H3;2*1-2H3/b14-13-,24-7+,30-29+;;
InChIKeySLVVTYLFKMOUPG-QXHZCOINSA-N
MW621.76 g/mol
LogP10.36
Rot. Bonds15

About (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane

(E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane (PubChem CID 143297153) has the molecular formula C34H50Cl2N2O2S and a molecular weight of 621.76 g/mol. Its IUPAC name is (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane.

Molecular Properties

Compound Name(E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane
PubChem CID143297153
Molecular FormulaC34H50Cl2N2O2S
Molecular Weight621.76 g/mol
Exact Mass620.30
IUPAC Name(E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane
SMILESC=C(/C=C\C(=C/C)CN(CCOCc1ccccc1)/C(Sc1cc(Cl)cc(Cl)c1)=C(\NC)C(C)C)OC.CC.CC
InChIInChI=1S/C30H38Cl2N2O2S.2C2H6/c1-7-24(14-13-23(4)35-6)20-34(15-16-36-21-25-11-9-8-10-12-25)30(29(33-5)22(2)3)37-28-18-26(31)17-27(32)19-28;2*1-2/h7-14,17-19,22,33H,4,15-16,20-21H2,1-3,5-6H3;2*1-2H3/b14-13-,24-7+,30-29+;;
InChIKeySLVVTYLFKMOUPG-QXHZCOINSA-N
XLogP10.36
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.76
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-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

(E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(6-methoxy-3-pyridinyl)methyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane
CID 142959615
1,3-dichloro-5-[(Z)-3,4-dimethylpent-2-en-2-yl]sulfanylbenzene;(E)-4-(phenylmethoxymethyl)hept-4-en-1-ol;propane
CID 142824277
N-[(E)-2-(3,5-dichlorophenyl)sulfanyl-4-methylpent-2-en-3-yl]-3-methyl-1-phenylmethoxypentan-2-imine
CID 142824453
2-[2-[2-(methylamino)ethoxy]ethyl-phenylmethoxycarbonylamino]acetic acid
CID 156691230
2-[2-phenylmethoxyethyl(propan-2-yl)amino]ethanol
CID 130537128
N-(2-bromoethyl)-N-(2-phenylmethoxyethyl)propan-2-amine
CID 130537232
7-(2-methylprop-2-enoxy)heptoxymethylbenzene
CID 19780192
3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine
CID 142824532
6-methyl-1-phenylmethoxyhept-6-en-3-ol
CID 131052631
N,N-dimethyl-4-phenylmethoxybutan-2-amine
CID 142063705
4-phenylmethoxy-N-prop-2-enylbutan-2-amine
CID 130948211
N-methyl-1-[1-(2-phenylmethoxyethyl)cyclopropyl]ethanamine
CID 130537033

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane?
The IUPAC name of (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane (CID 143297153) is (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane.
What is the SMILES notation for (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane?
The canonical SMILES for (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane is C=C(/C=C\C(=C/C)CN(CCOCc1ccccc1)/C(Sc1cc(Cl)cc(Cl)c1)=C(\NC)C(C)C)OC.CC.CC.
What is the InChIKey of (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane?
The InChIKey is SLVVTYLFKMOUPG-QXHZCOINSA-N. The full InChI is InChI=1S/C30H38Cl2N2O2S.2C2H6/c1-7-24(14-13-23(4)35-6)20-34(15-16-36-21-25-11-9-8-10-12-25)30(29(33-5)22(2)3)37-28-18-26(31)17-27(32)19-28;2*1-2/h7-14,17-19,22,33H,4,15-16,20-21H2,1-3,5-6H3;2*1-2H3/b14-13-,24-7+,30-29+;;.
What are the key properties of (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane?
(E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane has a molecular weight of 621.76 g/mol, XLogP of 10.36, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane is sourced from PubChem (CID 143297153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).