ethane;(1Z)-1-hydrazinylidene-N-methyl-3-[(5-methyloxolan-2-yl)methylsulfanyl]-1-phenylpropan-2-imine;(3Z,5Z,6Z)-3-methyl-5-[1-(methylideneamino)ethylidene]deca-3,6-dien-4-amine

C36H65N5OS — CID 177018902

IUPACethane;(1Z)-1-hydrazinylidene-N-methyl-3-[(5-methyloxolan-2-yl)methylsulfanyl]-1-phenylpropan-2-imine;(3Z,5Z,6Z)-3-methyl-5-[1-(methylideneamino)ethylidene]deca-3,6-dien-4-amine
SMILESC/N=C(CSCC1CCC(C)O1)/C(=N\N)c1ccccc1.C=N/C(C)=C(/C=C\CCC)C(\N)=C(/C)CC.CC.CC.CC
InChIInChI=1S/C16H23N3OS.C14H24N2.3C2H6/c1-12-8-9-14(20-12)10-21-11-15(18-2)16(19-17)13-6-4-3-5-7-13;1-6-8-9-10-13(12(4)16-5)14(15)11(3)7-2;3*1-2/h3-7,12,14H,8-11,17H2,1-2H3;9-10H,5-8,15H2,1-4H3;3*1-2H3/b18-15+,19-16-;10-9-,13-12-,14-11-;;;
InChIKeyDLPIULBPPSPPTG-GRKCGLJESA-N
MW616.02 g/mol
LogP9.76
Rot. Bonds12

About ethane;(1Z)-1-hydrazinylidene-N-methyl-3-[(5-methyloxolan-2-yl)methylsulfanyl]-1-phenylpropan-2-imine;(3Z,5Z,6Z)-3-methyl-5-[1-(methylideneamino)ethylidene]deca-3,6-dien-4-amine

ethane;(1Z)-1-hydrazinylidene-N-methyl-3-[(5-methyloxolan-2-yl)methylsulfanyl]-1-phenylpropan-2-imine;(3Z,5Z,6Z)-3-methyl-5-[1-(methylideneamino)ethylidene]deca-3,6-dien-4-amine (PubChem CID 177018902) has the molecular formula C36H65N5OS and a molecular weight of 616.02 g/mol. Its IUPAC name is ethane;(1Z)-1-hydrazinylidene-N-methyl-3-[(5-methyloxolan-2-yl)methylsulfanyl]-1-phenylpropan-2-imine;(3Z,5Z,6Z)-3-methyl-5-[1-(methylideneamino)ethylidene]deca-3,6-dien-4-amine.

Molecular Properties

Compound Nameethane;(1Z)-1-hydrazinylidene-N-methyl-3-[(5-methyloxolan-2-yl)methylsulfanyl]-1-phenylpropan-2-imine;(3Z,5Z,6Z)-3-methyl-5-[1-(methylideneamino)ethylidene]deca-3,6-dien-4-amine
PubChem CID177018902
Molecular FormulaC36H65N5OS
Molecular Weight616.02 g/mol
Exact Mass615.49
IUPAC Nameethane;(1Z)-1-hydrazinylidene-N-methyl-3-[(5-methyloxolan-2-yl)methylsulfanyl]-1-phenylpropan-2-imine;(3Z,5Z,6Z)-3-methyl-5-[1-(methylideneamino)ethylidene]deca-3,6-dien-4-amine
SMILESC/N=C(CSCC1CCC(C)O1)/C(=N\N)c1ccccc1.C=N/C(C)=C(/C=C\CCC)C(\N)=C(/C)CC.CC.CC.CC
InChIInChI=1S/C16H23N3OS.C14H24N2.3C2H6/c1-12-8-9-14(20-12)10-21-11-15(18-2)16(19-17)13-6-4-3-5-7-13;1-6-8-9-10-13(12(4)16-5)14(15)11(3)7-2;3*1-2/h3-7,12,14H,8-11,17H2,1-2H3;9-10H,5-8,15H2,1-4H3;3*1-2H3/b18-15+,19-16-;10-9-,13-12-,14-11-;;;
InChIKeyDLPIULBPPSPPTG-GRKCGLJESA-N
XLogP9.76
TPSA98.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.02
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(1Z)-1-hydrazinylidene-N-methyl-3-[(5-methyloxolan-2-yl)methylsulfanyl]-1-phenylpropan-2-imine;(3Z,5Z,6Z)-3-methyl-5-[1-(methylideneamino)ethylidene]deca-3,6-dien-4-amine?
The IUPAC name of ethane;(1Z)-1-hydrazinylidene-N-methyl-3-[(5-methyloxolan-2-yl)methylsulfanyl]-1-phenylpropan-2-imine;(3Z,5Z,6Z)-3-methyl-5-[1-(methylideneamino)ethylidene]deca-3,6-dien-4-amine (CID 177018902) is ethane;(1Z)-1-hydrazinylidene-N-methyl-3-[(5-methyloxolan-2-yl)methylsulfanyl]-1-phenylpropan-2-imine;(3Z,5Z,6Z)-3-methyl-5-[1-(methylideneamino)ethylidene]deca-3,6-dien-4-amine.
What is the SMILES notation for ethane;(1Z)-1-hydrazinylidene-N-methyl-3-[(5-methyloxolan-2-yl)methylsulfanyl]-1-phenylpropan-2-imine;(3Z,5Z,6Z)-3-methyl-5-[1-(methylideneamino)ethylidene]deca-3,6-dien-4-amine?
The canonical SMILES for ethane;(1Z)-1-hydrazinylidene-N-methyl-3-[(5-methyloxolan-2-yl)methylsulfanyl]-1-phenylpropan-2-imine;(3Z,5Z,6Z)-3-methyl-5-[1-(methylideneamino)ethylidene]deca-3,6-dien-4-amine is C/N=C(CSCC1CCC(C)O1)/C(=N\N)c1ccccc1.C=N/C(C)=C(/C=C\CCC)C(\N)=C(/C)CC.CC.CC.CC.
What is the InChIKey of ethane;(1Z)-1-hydrazinylidene-N-methyl-3-[(5-methyloxolan-2-yl)methylsulfanyl]-1-phenylpropan-2-imine;(3Z,5Z,6Z)-3-methyl-5-[1-(methylideneamino)ethylidene]deca-3,6-dien-4-amine?
The InChIKey is DLPIULBPPSPPTG-GRKCGLJESA-N. The full InChI is InChI=1S/C16H23N3OS.C14H24N2.3C2H6/c1-12-8-9-14(20-12)10-21-11-15(18-2)16(19-17)13-6-4-3-5-7-13;1-6-8-9-10-13(12(4)16-5)14(15)11(3)7-2;3*1-2/h3-7,12,14H,8-11,17H2,1-2H3;9-10H,5-8,15H2,1-4H3;3*1-2H3/b18-15+,19-16-;10-9-,13-12-,14-11-;;;.
What are the key properties of ethane;(1Z)-1-hydrazinylidene-N-methyl-3-[(5-methyloxolan-2-yl)methylsulfanyl]-1-phenylpropan-2-imine;(3Z,5Z,6Z)-3-methyl-5-[1-(methylideneamino)ethylidene]deca-3,6-dien-4-amine?
ethane;(1Z)-1-hydrazinylidene-N-methyl-3-[(5-methyloxolan-2-yl)methylsulfanyl]-1-phenylpropan-2-imine;(3Z,5Z,6Z)-3-methyl-5-[1-(methylideneamino)ethylidene]deca-3,6-dien-4-amine has a molecular weight of 616.02 g/mol, XLogP of 9.76, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1Z)-1-hydrazinylidene-N-methyl-3-[(5-methyloxolan-2-yl)methylsulfanyl]-1-phenylpropan-2-imine;(3Z,5Z,6Z)-3-methyl-5-[1-(methylideneamino)ethylidene]deca-3,6-dien-4-amine is sourced from PubChem (CID 177018902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).