(2E,4Z)-2,5-dimethylocta-2,4-dienal;ethane;1-[(1Z)-1-[3-ethyl-4-(methylamino)phenyl]buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide

C41H66N4O2 — CID 163264519

IUPAC(2E,4Z)-2,5-dimethylocta-2,4-dienal;ethane;1-[(1Z)-1-[3-ethyl-4-(methylamino)phenyl]buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide
SMILESC=C/C=C(/c1ccc(NC)c(CC)c1)n1nc(C(=O)N(CCC)CCC(C)CC)cc1CCC.CC.CCC/C(C)=C\C=C(/C)C=O
InChIInChI=1S/C29H44N4O.C10H16O.C2H6/c1-8-13-25-21-27(29(34)32(18-10-3)19-17-22(6)11-4)31-33(25)28(14-9-2)24-15-16-26(30-7)23(12-5)20-24;1-4-5-9(2)6-7-10(3)8-11;1-2/h9,14-16,20-22,30H,2,8,10-13,17-19H2,1,3-7H3;6-8H,4-5H2,1-3H3;1-2H3/b28-14-;9-6-,10-7+;
InChIKeyXYNJWBGWKKVWIC-XQHVVITHSA-N
MW647.01 g/mol
LogP10.71
Rot. Bonds18

About (2E,4Z)-2,5-dimethylocta-2,4-dienal;ethane;1-[(1Z)-1-[3-ethyl-4-(methylamino)phenyl]buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide

(2E,4Z)-2,5-dimethylocta-2,4-dienal;ethane;1-[(1Z)-1-[3-ethyl-4-(methylamino)phenyl]buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide (PubChem CID 163264519) has the molecular formula C41H66N4O2 and a molecular weight of 647.01 g/mol. Its IUPAC name is (2E,4Z)-2,5-dimethylocta-2,4-dienal;ethane;1-[(1Z)-1-[3-ethyl-4-(methylamino)phenyl]buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide.

Molecular Properties

Compound Name(2E,4Z)-2,5-dimethylocta-2,4-dienal;ethane;1-[(1Z)-1-[3-ethyl-4-(methylamino)phenyl]buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide
PubChem CID163264519
Molecular FormulaC41H66N4O2
Molecular Weight647.01 g/mol
Exact Mass646.52
IUPAC Name(2E,4Z)-2,5-dimethylocta-2,4-dienal;ethane;1-[(1Z)-1-[3-ethyl-4-(methylamino)phenyl]buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide
SMILESC=C/C=C(/c1ccc(NC)c(CC)c1)n1nc(C(=O)N(CCC)CCC(C)CC)cc1CCC.CC.CCC/C(C)=C\C=C(/C)C=O
InChIInChI=1S/C29H44N4O.C10H16O.C2H6/c1-8-13-25-21-27(29(34)32(18-10-3)19-17-22(6)11-4)31-33(25)28(14-9-2)24-15-16-26(30-7)23(12-5)20-24;1-4-5-9(2)6-7-10(3)8-11;1-2/h9,14-16,20-22,30H,2,8,10-13,17-19H2,1,3-7H3;6-8H,4-5H2,1-3H3;1-2H3/b28-14-;9-6-,10-7+;
InChIKeyXYNJWBGWKKVWIC-XQHVVITHSA-N
XLogP10.71
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.01
LogP ≤ 510.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4Z)-2,5-dimethylocta-2,4-dienal;ethane;1-[(1Z)-1-[3-ethyl-4-(methylamino)phenyl]buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide with MolForge

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CID 16022670
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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2,5-dimethylocta-2,4-dienal;ethane;1-[(1Z)-1-[3-ethyl-4-(methylamino)phenyl]buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide?
The IUPAC name of (2E,4Z)-2,5-dimethylocta-2,4-dienal;ethane;1-[(1Z)-1-[3-ethyl-4-(methylamino)phenyl]buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide (CID 163264519) is (2E,4Z)-2,5-dimethylocta-2,4-dienal;ethane;1-[(1Z)-1-[3-ethyl-4-(methylamino)phenyl]buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide.
What is the SMILES notation for (2E,4Z)-2,5-dimethylocta-2,4-dienal;ethane;1-[(1Z)-1-[3-ethyl-4-(methylamino)phenyl]buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide?
The canonical SMILES for (2E,4Z)-2,5-dimethylocta-2,4-dienal;ethane;1-[(1Z)-1-[3-ethyl-4-(methylamino)phenyl]buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide is C=C/C=C(/c1ccc(NC)c(CC)c1)n1nc(C(=O)N(CCC)CCC(C)CC)cc1CCC.CC.CCC/C(C)=C\C=C(/C)C=O.
What is the InChIKey of (2E,4Z)-2,5-dimethylocta-2,4-dienal;ethane;1-[(1Z)-1-[3-ethyl-4-(methylamino)phenyl]buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide?
The InChIKey is XYNJWBGWKKVWIC-XQHVVITHSA-N. The full InChI is InChI=1S/C29H44N4O.C10H16O.C2H6/c1-8-13-25-21-27(29(34)32(18-10-3)19-17-22(6)11-4)31-33(25)28(14-9-2)24-15-16-26(30-7)23(12-5)20-24;1-4-5-9(2)6-7-10(3)8-11;1-2/h9,14-16,20-22,30H,2,8,10-13,17-19H2,1,3-7H3;6-8H,4-5H2,1-3H3;1-2H3/b28-14-;9-6-,10-7+;.
What are the key properties of (2E,4Z)-2,5-dimethylocta-2,4-dienal;ethane;1-[(1Z)-1-[3-ethyl-4-(methylamino)phenyl]buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide?
(2E,4Z)-2,5-dimethylocta-2,4-dienal;ethane;1-[(1Z)-1-[3-ethyl-4-(methylamino)phenyl]buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide has a molecular weight of 647.01 g/mol, XLogP of 10.71, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2,5-dimethylocta-2,4-dienal;ethane;1-[(1Z)-1-[3-ethyl-4-(methylamino)phenyl]buta-1,3-dienyl]-N-(3-methylpentyl)-N,5-dipropylpyrazole-3-carboxamide is sourced from PubChem (CID 163264519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).