6-methyl-1-N-[7-(6-oxabicyclo[3.1.0]hexan-3-yl)hept-1-en-2-yl]hept-6-ene-1,5-diamine

C20H36N2O — CID 170009232

IUPAC6-methyl-1-N-[7-(6-oxabicyclo[3.1.0]hexan-3-yl)hept-1-en-2-yl]hept-6-ene-1,5-diamine
SMILESC=C(CCCCCC1CC2OC2C1)NCCCCC(N)C(=C)C
InChIInChI=1S/C20H36N2O/c1-15(2)18(21)11-7-8-12-22-16(3)9-5-4-6-10-17-13-19-20(14-17)23-19/h17-20,22H,1,3-14,21H2,2H3
InChIKeyWTIOZQHANUWGAG-UHFFFAOYSA-N
MW320.52 g/mol
LogP4.29
Rot. Bonds13

About 6-methyl-1-N-[7-(6-oxabicyclo[3.1.0]hexan-3-yl)hept-1-en-2-yl]hept-6-ene-1,5-diamine

6-methyl-1-N-[7-(6-oxabicyclo[3.1.0]hexan-3-yl)hept-1-en-2-yl]hept-6-ene-1,5-diamine (PubChem CID 170009232) has the molecular formula C20H36N2O and a molecular weight of 320.52 g/mol. Its IUPAC name is 6-methyl-1-N-[7-(6-oxabicyclo[3.1.0]hexan-3-yl)hept-1-en-2-yl]hept-6-ene-1,5-diamine.

Molecular Properties

Compound Name6-methyl-1-N-[7-(6-oxabicyclo[3.1.0]hexan-3-yl)hept-1-en-2-yl]hept-6-ene-1,5-diamine
PubChem CID170009232
Molecular FormulaC20H36N2O
Molecular Weight320.52 g/mol
Exact Mass320.28
IUPAC Name6-methyl-1-N-[7-(6-oxabicyclo[3.1.0]hexan-3-yl)hept-1-en-2-yl]hept-6-ene-1,5-diamine
SMILESC=C(CCCCCC1CC2OC2C1)NCCCCC(N)C(=C)C
InChIInChI=1S/C20H36N2O/c1-15(2)18(21)11-7-8-12-22-16(3)9-5-4-6-10-17-13-19-20(14-17)23-19/h17-20,22H,1,3-14,21H2,2H3
InChIKeyWTIOZQHANUWGAG-UHFFFAOYSA-N
XLogP4.29
TPSA50.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-N-[7-(6-oxabicyclo[3.1.0]hexan-3-yl)hept-1-en-2-yl]hept-6-ene-1,5-diamine?
The IUPAC name of 6-methyl-1-N-[7-(6-oxabicyclo[3.1.0]hexan-3-yl)hept-1-en-2-yl]hept-6-ene-1,5-diamine (CID 170009232) is 6-methyl-1-N-[7-(6-oxabicyclo[3.1.0]hexan-3-yl)hept-1-en-2-yl]hept-6-ene-1,5-diamine.
What is the SMILES notation for 6-methyl-1-N-[7-(6-oxabicyclo[3.1.0]hexan-3-yl)hept-1-en-2-yl]hept-6-ene-1,5-diamine?
The canonical SMILES for 6-methyl-1-N-[7-(6-oxabicyclo[3.1.0]hexan-3-yl)hept-1-en-2-yl]hept-6-ene-1,5-diamine is C=C(CCCCCC1CC2OC2C1)NCCCCC(N)C(=C)C.
What is the InChIKey of 6-methyl-1-N-[7-(6-oxabicyclo[3.1.0]hexan-3-yl)hept-1-en-2-yl]hept-6-ene-1,5-diamine?
The InChIKey is WTIOZQHANUWGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O/c1-15(2)18(21)11-7-8-12-22-16(3)9-5-4-6-10-17-13-19-20(14-17)23-19/h17-20,22H,1,3-14,21H2,2H3.
What are the key properties of 6-methyl-1-N-[7-(6-oxabicyclo[3.1.0]hexan-3-yl)hept-1-en-2-yl]hept-6-ene-1,5-diamine?
6-methyl-1-N-[7-(6-oxabicyclo[3.1.0]hexan-3-yl)hept-1-en-2-yl]hept-6-ene-1,5-diamine has a molecular weight of 320.52 g/mol, XLogP of 4.29, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-N-[7-(6-oxabicyclo[3.1.0]hexan-3-yl)hept-1-en-2-yl]hept-6-ene-1,5-diamine is sourced from PubChem (CID 170009232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).