(E,7E)-5-ethyl-7-[4-(5-ethyl-5-propyloct-1-en-2-yl)-1,3-dihydropyrrol-2-ylidene]-N-methylhept-5-en-1-amine

C27H48N2 — CID 129236304

IUPAC(E,7E)-5-ethyl-7-[4-(5-ethyl-5-propyloct-1-en-2-yl)-1,3-dihydropyrrol-2-ylidene]-N-methylhept-5-en-1-amine
SMILESC=C(CCC(CC)(CCC)CCC)C1=CN/C(=C/C=C(\CC)CCCCNC)C1
InChIInChI=1S/C27H48N2/c1-7-17-27(10-4,18-8-2)19-16-23(5)25-21-26(29-22-25)15-14-24(9-3)13-11-12-20-28-6/h14-15,22,28-29H,5,7-13,16-21H2,1-4,6H3/b24-14+,26-15+
InChIKeyRGEHECOQMRSGHM-RFZOBTQCSA-N
MW400.70 g/mol
LogP7.81
Rot. Bonds16

About (E,7E)-5-ethyl-7-[4-(5-ethyl-5-propyloct-1-en-2-yl)-1,3-dihydropyrrol-2-ylidene]-N-methylhept-5-en-1-amine

(E,7E)-5-ethyl-7-[4-(5-ethyl-5-propyloct-1-en-2-yl)-1,3-dihydropyrrol-2-ylidene]-N-methylhept-5-en-1-amine (PubChem CID 129236304) has the molecular formula C27H48N2 and a molecular weight of 400.70 g/mol. Its IUPAC name is (E,7E)-5-ethyl-7-[4-(5-ethyl-5-propyloct-1-en-2-yl)-1,3-dihydropyrrol-2-ylidene]-N-methylhept-5-en-1-amine.

Molecular Properties

Compound Name(E,7E)-5-ethyl-7-[4-(5-ethyl-5-propyloct-1-en-2-yl)-1,3-dihydropyrrol-2-ylidene]-N-methylhept-5-en-1-amine
PubChem CID129236304
Molecular FormulaC27H48N2
Molecular Weight400.70 g/mol
Exact Mass400.38
IUPAC Name(E,7E)-5-ethyl-7-[4-(5-ethyl-5-propyloct-1-en-2-yl)-1,3-dihydropyrrol-2-ylidene]-N-methylhept-5-en-1-amine
SMILESC=C(CCC(CC)(CCC)CCC)C1=CN/C(=C/C=C(\CC)CCCCNC)C1
InChIInChI=1S/C27H48N2/c1-7-17-27(10-4,18-8-2)19-16-23(5)25-21-26(29-22-25)15-14-24(9-3)13-11-12-20-28-6/h14-15,22,28-29H,5,7-13,16-21H2,1-4,6H3/b24-14+,26-15+
InChIKeyRGEHECOQMRSGHM-RFZOBTQCSA-N
XLogP7.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.70
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,7E)-5-ethyl-7-[4-(5-ethyl-5-propyloct-1-en-2-yl)-1,3-dihydropyrrol-2-ylidene]-N-methylhept-5-en-1-amine?
The IUPAC name of (E,7E)-5-ethyl-7-[4-(5-ethyl-5-propyloct-1-en-2-yl)-1,3-dihydropyrrol-2-ylidene]-N-methylhept-5-en-1-amine (CID 129236304) is (E,7E)-5-ethyl-7-[4-(5-ethyl-5-propyloct-1-en-2-yl)-1,3-dihydropyrrol-2-ylidene]-N-methylhept-5-en-1-amine.
What is the SMILES notation for (E,7E)-5-ethyl-7-[4-(5-ethyl-5-propyloct-1-en-2-yl)-1,3-dihydropyrrol-2-ylidene]-N-methylhept-5-en-1-amine?
The canonical SMILES for (E,7E)-5-ethyl-7-[4-(5-ethyl-5-propyloct-1-en-2-yl)-1,3-dihydropyrrol-2-ylidene]-N-methylhept-5-en-1-amine is C=C(CCC(CC)(CCC)CCC)C1=CN/C(=C/C=C(\CC)CCCCNC)C1.
What is the InChIKey of (E,7E)-5-ethyl-7-[4-(5-ethyl-5-propyloct-1-en-2-yl)-1,3-dihydropyrrol-2-ylidene]-N-methylhept-5-en-1-amine?
The InChIKey is RGEHECOQMRSGHM-RFZOBTQCSA-N. The full InChI is InChI=1S/C27H48N2/c1-7-17-27(10-4,18-8-2)19-16-23(5)25-21-26(29-22-25)15-14-24(9-3)13-11-12-20-28-6/h14-15,22,28-29H,5,7-13,16-21H2,1-4,6H3/b24-14+,26-15+.
What are the key properties of (E,7E)-5-ethyl-7-[4-(5-ethyl-5-propyloct-1-en-2-yl)-1,3-dihydropyrrol-2-ylidene]-N-methylhept-5-en-1-amine?
(E,7E)-5-ethyl-7-[4-(5-ethyl-5-propyloct-1-en-2-yl)-1,3-dihydropyrrol-2-ylidene]-N-methylhept-5-en-1-amine has a molecular weight of 400.70 g/mol, XLogP of 7.81, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7E)-5-ethyl-7-[4-(5-ethyl-5-propyloct-1-en-2-yl)-1,3-dihydropyrrol-2-ylidene]-N-methylhept-5-en-1-amine is sourced from PubChem (CID 129236304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).