N'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine

C14H27N3O3S — CID 139702770

IUPACN'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine
SMILESCCN(CCN(C)C(=C[N+](=O)[O-])SC)CC1COC(C)C1
InChIInChI=1S/C14H27N3O3S/c1-5-16(9-13-8-12(2)20-11-13)7-6-15(3)14(21-4)10-17(18)19/h10,12-13H,5-9,11H2,1-4H3
InChIKeyIJPXHWZUNAHVKN-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.10
Rot. Bonds9

About N'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine

N'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine (PubChem CID 139702770) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is N'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine
PubChem CID139702770
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC NameN'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine
SMILESCCN(CCN(C)C(=C[N+](=O)[O-])SC)CC1COC(C)C1
InChIInChI=1S/C14H27N3O3S/c1-5-16(9-13-8-12(2)20-11-13)7-6-15(3)14(21-4)10-17(18)19/h10,12-13H,5-9,11H2,1-4H3
InChIKeyIJPXHWZUNAHVKN-UHFFFAOYSA-N
XLogP2.10
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine?
The IUPAC name of N'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine (CID 139702770) is N'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine is CCN(CCN(C)C(=C[N+](=O)[O-])SC)CC1COC(C)C1.
What is the InChIKey of N'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine?
The InChIKey is IJPXHWZUNAHVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-5-16(9-13-8-12(2)20-11-13)7-6-15(3)14(21-4)10-17(18)19/h10,12-13H,5-9,11H2,1-4H3.
What are the key properties of N'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine?
N'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine has a molecular weight of 317.46 g/mol, XLogP of 2.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine is sourced from PubChem (CID 139702770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).