(3E,4E,6E)-3-ethylidene-7-(3-methylcyclopropen-1-yl)-N,4-dipropylnona-1,4,6-trien-2-amine

C21H33N — CID 126658156

IUPAC(3E,4E,6E)-3-ethylidene-7-(3-methylcyclopropen-1-yl)-N,4-dipropylnona-1,4,6-trien-2-amine
SMILESC=C(NCCC)C(=C/C)/C(=C/C=C(\CC)C1=CC1C)CCC
InChIInChI=1S/C21H33N/c1-7-11-19(20(10-4)17(6)22-14-8-2)13-12-18(9-3)21-15-16(21)5/h10,12-13,15-16,22H,6-9,11,14H2,1-5H3/b18-12+,19-13+,20-10-
InChIKeyMKUAFWMXRVGVIC-BHAPQERLSA-N
MW299.50 g/mol
LogP6.09
Rot. Bonds10

About (3E,4E,6E)-3-ethylidene-7-(3-methylcyclopropen-1-yl)-N,4-dipropylnona-1,4,6-trien-2-amine

(3E,4E,6E)-3-ethylidene-7-(3-methylcyclopropen-1-yl)-N,4-dipropylnona-1,4,6-trien-2-amine (PubChem CID 126658156) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is (3E,4E,6E)-3-ethylidene-7-(3-methylcyclopropen-1-yl)-N,4-dipropylnona-1,4,6-trien-2-amine.

Molecular Properties

Compound Name(3E,4E,6E)-3-ethylidene-7-(3-methylcyclopropen-1-yl)-N,4-dipropylnona-1,4,6-trien-2-amine
PubChem CID126658156
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC Name(3E,4E,6E)-3-ethylidene-7-(3-methylcyclopropen-1-yl)-N,4-dipropylnona-1,4,6-trien-2-amine
SMILESC=C(NCCC)C(=C/C)/C(=C/C=C(\CC)C1=CC1C)CCC
InChIInChI=1S/C21H33N/c1-7-11-19(20(10-4)17(6)22-14-8-2)13-12-18(9-3)21-15-16(21)5/h10,12-13,15-16,22H,6-9,11,14H2,1-5H3/b18-12+,19-13+,20-10-
InChIKeyMKUAFWMXRVGVIC-BHAPQERLSA-N
XLogP6.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4E,6E)-3-ethylidene-7-(3-methylcyclopropen-1-yl)-N,4-dipropylnona-1,4,6-trien-2-amine?
The IUPAC name of (3E,4E,6E)-3-ethylidene-7-(3-methylcyclopropen-1-yl)-N,4-dipropylnona-1,4,6-trien-2-amine (CID 126658156) is (3E,4E,6E)-3-ethylidene-7-(3-methylcyclopropen-1-yl)-N,4-dipropylnona-1,4,6-trien-2-amine.
What is the SMILES notation for (3E,4E,6E)-3-ethylidene-7-(3-methylcyclopropen-1-yl)-N,4-dipropylnona-1,4,6-trien-2-amine?
The canonical SMILES for (3E,4E,6E)-3-ethylidene-7-(3-methylcyclopropen-1-yl)-N,4-dipropylnona-1,4,6-trien-2-amine is C=C(NCCC)C(=C/C)/C(=C/C=C(\CC)C1=CC1C)CCC.
What is the InChIKey of (3E,4E,6E)-3-ethylidene-7-(3-methylcyclopropen-1-yl)-N,4-dipropylnona-1,4,6-trien-2-amine?
The InChIKey is MKUAFWMXRVGVIC-BHAPQERLSA-N. The full InChI is InChI=1S/C21H33N/c1-7-11-19(20(10-4)17(6)22-14-8-2)13-12-18(9-3)21-15-16(21)5/h10,12-13,15-16,22H,6-9,11,14H2,1-5H3/b18-12+,19-13+,20-10-.
What are the key properties of (3E,4E,6E)-3-ethylidene-7-(3-methylcyclopropen-1-yl)-N,4-dipropylnona-1,4,6-trien-2-amine?
(3E,4E,6E)-3-ethylidene-7-(3-methylcyclopropen-1-yl)-N,4-dipropylnona-1,4,6-trien-2-amine has a molecular weight of 299.50 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E,6E)-3-ethylidene-7-(3-methylcyclopropen-1-yl)-N,4-dipropylnona-1,4,6-trien-2-amine is sourced from PubChem (CID 126658156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).