(5E)-4,6-dimethylidene-N-(2-morpholin-4-ylethyl)-5-[(2Z)-3-prop-1-en-2-yl-6-propylnona-2,8-dienylidene]cyclohexene-1-carboxamide

C30H43N2O2+ — CID 123167358

IUPAC(5E)-4,6-dimethylidene-N-(2-morpholin-4-ylethyl)-5-[(2Z)-3-prop-1-en-2-yl-6-propylnona-2,8-dienylidene]cyclohexene-1-carboxamide
SMILESC=CCC(CCC)CC/C(=C/C=C1\C(=C)[CH+]C=C(C(=O)NCCN2CCOCC2)C1=C)C(=C)C
InChIInChI=1S/C30H42N2O2/c1-7-9-26(10-8-2)12-13-27(23(3)4)14-16-28-24(5)11-15-29(25(28)6)30(33)31-17-18-32-19-21-34-22-20-32/h7,11,14-16,26H,1,3,5-6,8-10,12-13,17-22H2,2,4H3/p+1/b27-14-,28-16+
InChIKeyVVLNEVXNFVKAPI-CHBMVJRYSA-O
MW463.69 g/mol
LogP5.89
Rot. Bonds13

About (5E)-4,6-dimethylidene-N-(2-morpholin-4-ylethyl)-5-[(2Z)-3-prop-1-en-2-yl-6-propylnona-2,8-dienylidene]cyclohexene-1-carboxamide

(5E)-4,6-dimethylidene-N-(2-morpholin-4-ylethyl)-5-[(2Z)-3-prop-1-en-2-yl-6-propylnona-2,8-dienylidene]cyclohexene-1-carboxamide (PubChem CID 123167358) has the molecular formula C30H43N2O2+ and a molecular weight of 463.69 g/mol. Its IUPAC name is (5E)-4,6-dimethylidene-N-(2-morpholin-4-ylethyl)-5-[(2Z)-3-prop-1-en-2-yl-6-propylnona-2,8-dienylidene]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(5E)-4,6-dimethylidene-N-(2-morpholin-4-ylethyl)-5-[(2Z)-3-prop-1-en-2-yl-6-propylnona-2,8-dienylidene]cyclohexene-1-carboxamide
PubChem CID123167358
Molecular FormulaC30H43N2O2+
Molecular Weight463.69 g/mol
Exact Mass463.33
IUPAC Name(5E)-4,6-dimethylidene-N-(2-morpholin-4-ylethyl)-5-[(2Z)-3-prop-1-en-2-yl-6-propylnona-2,8-dienylidene]cyclohexene-1-carboxamide
SMILESC=CCC(CCC)CC/C(=C/C=C1\C(=C)[CH+]C=C(C(=O)NCCN2CCOCC2)C1=C)C(=C)C
InChIInChI=1S/C30H42N2O2/c1-7-9-26(10-8-2)12-13-27(23(3)4)14-16-28-24(5)11-15-29(25(28)6)30(33)31-17-18-32-19-21-34-22-20-32/h7,11,14-16,26H,1,3,5-6,8-10,12-13,17-22H2,2,4H3/p+1/b27-14-,28-16+
InChIKeyVVLNEVXNFVKAPI-CHBMVJRYSA-O
XLogP5.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.69
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-4,6-dimethylidene-N-(2-morpholin-4-ylethyl)-5-[(2Z)-3-prop-1-en-2-yl-6-propylnona-2,8-dienylidene]cyclohexene-1-carboxamide?
The IUPAC name of (5E)-4,6-dimethylidene-N-(2-morpholin-4-ylethyl)-5-[(2Z)-3-prop-1-en-2-yl-6-propylnona-2,8-dienylidene]cyclohexene-1-carboxamide (CID 123167358) is (5E)-4,6-dimethylidene-N-(2-morpholin-4-ylethyl)-5-[(2Z)-3-prop-1-en-2-yl-6-propylnona-2,8-dienylidene]cyclohexene-1-carboxamide.
What is the SMILES notation for (5E)-4,6-dimethylidene-N-(2-morpholin-4-ylethyl)-5-[(2Z)-3-prop-1-en-2-yl-6-propylnona-2,8-dienylidene]cyclohexene-1-carboxamide?
The canonical SMILES for (5E)-4,6-dimethylidene-N-(2-morpholin-4-ylethyl)-5-[(2Z)-3-prop-1-en-2-yl-6-propylnona-2,8-dienylidene]cyclohexene-1-carboxamide is C=CCC(CCC)CC/C(=C/C=C1\C(=C)[CH+]C=C(C(=O)NCCN2CCOCC2)C1=C)C(=C)C.
What is the InChIKey of (5E)-4,6-dimethylidene-N-(2-morpholin-4-ylethyl)-5-[(2Z)-3-prop-1-en-2-yl-6-propylnona-2,8-dienylidene]cyclohexene-1-carboxamide?
The InChIKey is VVLNEVXNFVKAPI-CHBMVJRYSA-O. The full InChI is InChI=1S/C30H42N2O2/c1-7-9-26(10-8-2)12-13-27(23(3)4)14-16-28-24(5)11-15-29(25(28)6)30(33)31-17-18-32-19-21-34-22-20-32/h7,11,14-16,26H,1,3,5-6,8-10,12-13,17-22H2,2,4H3/p+1/b27-14-,28-16+.
What are the key properties of (5E)-4,6-dimethylidene-N-(2-morpholin-4-ylethyl)-5-[(2Z)-3-prop-1-en-2-yl-6-propylnona-2,8-dienylidene]cyclohexene-1-carboxamide?
(5E)-4,6-dimethylidene-N-(2-morpholin-4-ylethyl)-5-[(2Z)-3-prop-1-en-2-yl-6-propylnona-2,8-dienylidene]cyclohexene-1-carboxamide has a molecular weight of 463.69 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4,6-dimethylidene-N-(2-morpholin-4-ylethyl)-5-[(2Z)-3-prop-1-en-2-yl-6-propylnona-2,8-dienylidene]cyclohexene-1-carboxamide is sourced from PubChem (CID 123167358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).