5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;5,7-dipropylnaphthalene-2,3-diol

C46H64N2O2 — CID 87911096

IUPAC5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;5,7-dipropylnaphthalene-2,3-diol
SMILESCCCCC(=N\c1ccc(CC)c(CC)c1)/C(CCCC)=N/c1ccc(CC)c(CC)c1.CCCc1cc(CCC)c2cc(O)c(O)cc2c1
InChIInChI=1S/C30H44N2.C16H20O2/c1-7-13-15-29(31-27-19-17-23(9-3)25(11-5)21-27)30(16-14-8-2)32-28-20-18-24(10-4)26(12-6)22-28;1-3-5-11-7-12(6-4-2)14-10-16(18)15(17)9-13(14)8-11/h17-22H,7-16H2,1-6H3;7-10,17-18H,3-6H2,1-2H3/b31-29+,32-30+;
InChIKeyRSODYWHWTICQEW-JPGNHJAOSA-N
MW677.03 g/mol
LogP13.32
Rot. Bonds17

About 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;5,7-dipropylnaphthalene-2,3-diol

5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;5,7-dipropylnaphthalene-2,3-diol (PubChem CID 87911096) has the molecular formula C46H64N2O2 and a molecular weight of 677.03 g/mol. Its IUPAC name is 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;5,7-dipropylnaphthalene-2,3-diol.

Molecular Properties

Compound Name5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;5,7-dipropylnaphthalene-2,3-diol
PubChem CID87911096
Molecular FormulaC46H64N2O2
Molecular Weight677.03 g/mol
Exact Mass676.50
IUPAC Name5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;5,7-dipropylnaphthalene-2,3-diol
SMILESCCCCC(=N\c1ccc(CC)c(CC)c1)/C(CCCC)=N/c1ccc(CC)c(CC)c1.CCCc1cc(CCC)c2cc(O)c(O)cc2c1
InChIInChI=1S/C30H44N2.C16H20O2/c1-7-13-15-29(31-27-19-17-23(9-3)25(11-5)21-27)30(16-14-8-2)32-28-20-18-24(10-4)26(12-6)22-28;1-3-5-11-7-12(6-4-2)14-10-16(18)15(17)9-13(14)8-11/h17-22H,7-16H2,1-6H3;7-10,17-18H,3-6H2,1-2H3/b31-29+,32-30+;
InChIKeyRSODYWHWTICQEW-JPGNHJAOSA-N
XLogP13.32
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.03
LogP ≤ 513.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;palladium
CID 87875150
7-butyl-5-propylnaphthalene-2,3-diol
CID 21033341
5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel
CID 87911004
5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel
CID 87874695
6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel
CID 87875400
9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel
CID 87911686
5-N,6-N-bis(3,4-dipropylphenyl)undecane-5,6-diimine;palladium
CID 87912016
5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine
CID 21033446
3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine
CID 21033316
3-N,4-N-bis(3,4-diethylphenyl)decane-3,4-diimine
CID 21033322
7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine
CID 87911926
6-N-(3,4-diethylphenyl)-5-N-(3,5-dimethylphenyl)tetradecane-5,6-diimine
CID 87911617

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;5,7-dipropylnaphthalene-2,3-diol?
The IUPAC name of 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;5,7-dipropylnaphthalene-2,3-diol (CID 87911096) is 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;5,7-dipropylnaphthalene-2,3-diol.
What is the SMILES notation for 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;5,7-dipropylnaphthalene-2,3-diol?
The canonical SMILES for 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;5,7-dipropylnaphthalene-2,3-diol is CCCCC(=N\c1ccc(CC)c(CC)c1)/C(CCCC)=N/c1ccc(CC)c(CC)c1.CCCc1cc(CCC)c2cc(O)c(O)cc2c1.
What is the InChIKey of 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;5,7-dipropylnaphthalene-2,3-diol?
The InChIKey is RSODYWHWTICQEW-JPGNHJAOSA-N. The full InChI is InChI=1S/C30H44N2.C16H20O2/c1-7-13-15-29(31-27-19-17-23(9-3)25(11-5)21-27)30(16-14-8-2)32-28-20-18-24(10-4)26(12-6)22-28;1-3-5-11-7-12(6-4-2)14-10-16(18)15(17)9-13(14)8-11/h17-22H,7-16H2,1-6H3;7-10,17-18H,3-6H2,1-2H3/b31-29+,32-30+;.
What are the key properties of 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;5,7-dipropylnaphthalene-2,3-diol?
5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;5,7-dipropylnaphthalene-2,3-diol has a molecular weight of 677.03 g/mol, XLogP of 13.32, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;5,7-dipropylnaphthalene-2,3-diol is sourced from PubChem (CID 87911096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).