(E)-N-[(E)-1-(7-octyl-9,10-dihydrophenanthren-2-yl)ethylideneamino]propan-2-imine

C27H36N2 — CID 172934411

IUPAC(E)-N-[(E)-1-(7-octyl-9,10-dihydrophenanthren-2-yl)ethylideneamino]propan-2-imine
SMILESCCCCCCCCc1ccc2c(c1)CCc1cc(/C(C)=N/N=C(C)C)ccc1-2
InChIInChI=1S/C27H36N2/c1-5-6-7-8-9-10-11-22-12-16-26-24(18-22)13-14-25-19-23(15-17-27(25)26)21(4)29-28-20(2)3/h12,15-19H,5-11,13-14H2,1-4H3/b29-21+
InChIKeyZXUOVOHZUPFQSF-XHLNEMQHSA-N
MW388.60 g/mol
LogP7.56
Rot. Bonds9

About (E)-N-[(E)-1-(7-octyl-9,10-dihydrophenanthren-2-yl)ethylideneamino]propan-2-imine

(E)-N-[(E)-1-(7-octyl-9,10-dihydrophenanthren-2-yl)ethylideneamino]propan-2-imine (PubChem CID 172934411) has the molecular formula C27H36N2 and a molecular weight of 388.60 g/mol. Its IUPAC name is (E)-N-[(E)-1-(7-octyl-9,10-dihydrophenanthren-2-yl)ethylideneamino]propan-2-imine.

Molecular Properties

Compound Name(E)-N-[(E)-1-(7-octyl-9,10-dihydrophenanthren-2-yl)ethylideneamino]propan-2-imine
PubChem CID172934411
Molecular FormulaC27H36N2
Molecular Weight388.60 g/mol
Exact Mass388.29
IUPAC Name(E)-N-[(E)-1-(7-octyl-9,10-dihydrophenanthren-2-yl)ethylideneamino]propan-2-imine
SMILESCCCCCCCCc1ccc2c(c1)CCc1cc(/C(C)=N/N=C(C)C)ccc1-2
InChIInChI=1S/C27H36N2/c1-5-6-7-8-9-10-11-22-12-16-26-24(18-22)13-14-25-19-23(15-17-27(25)26)21(4)29-28-20(2)3/h12,15-19H,5-11,13-14H2,1-4H3/b29-21+
InChIKeyZXUOVOHZUPFQSF-XHLNEMQHSA-N
XLogP7.56
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (E)-N-[(E)-1-(7-octyl-9,10-dihydrophenanthren-2-yl)ethylideneamino]propan-2-imine?
The IUPAC name of (E)-N-[(E)-1-(7-octyl-9,10-dihydrophenanthren-2-yl)ethylideneamino]propan-2-imine (CID 172934411) is (E)-N-[(E)-1-(7-octyl-9,10-dihydrophenanthren-2-yl)ethylideneamino]propan-2-imine.
What is the SMILES notation for (E)-N-[(E)-1-(7-octyl-9,10-dihydrophenanthren-2-yl)ethylideneamino]propan-2-imine?
The canonical SMILES for (E)-N-[(E)-1-(7-octyl-9,10-dihydrophenanthren-2-yl)ethylideneamino]propan-2-imine is CCCCCCCCc1ccc2c(c1)CCc1cc(/C(C)=N/N=C(C)C)ccc1-2.
What is the InChIKey of (E)-N-[(E)-1-(7-octyl-9,10-dihydrophenanthren-2-yl)ethylideneamino]propan-2-imine?
The InChIKey is ZXUOVOHZUPFQSF-XHLNEMQHSA-N. The full InChI is InChI=1S/C27H36N2/c1-5-6-7-8-9-10-11-22-12-16-26-24(18-22)13-14-25-19-23(15-17-27(25)26)21(4)29-28-20(2)3/h12,15-19H,5-11,13-14H2,1-4H3/b29-21+.
What are the key properties of (E)-N-[(E)-1-(7-octyl-9,10-dihydrophenanthren-2-yl)ethylideneamino]propan-2-imine?
(E)-N-[(E)-1-(7-octyl-9,10-dihydrophenanthren-2-yl)ethylideneamino]propan-2-imine has a molecular weight of 388.60 g/mol, XLogP of 7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-1-(7-octyl-9,10-dihydrophenanthren-2-yl)ethylideneamino]propan-2-imine is sourced from PubChem (CID 172934411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).