4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane

C33H48N6O — CID 177353525

IUPAC4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane
SMILESCC.CC(/C=C(\C)CN1CC=C(c2c(C)cc(C(=O)N(C)C)cc2C)CC1)=C(\C=C/N(C)C)c1ccc(N)nn1
InChIInChI=1S/C31H42N6O.C2H6/c1-21(17-22(2)27(13-14-35(5)6)28-9-10-29(32)34-33-28)20-37-15-11-25(12-16-37)30-23(3)18-26(19-24(30)4)31(38)36(7)8;1-2/h9-11,13-14,17-19H,12,15-16,20H2,1-8H3,(H2,32,34);1-2H3/b14-13-,21-17+,27-22-;
InChIKeyJMXQNBLKSZDBMD-NTOJOOCMSA-N
MW544.79 g/mol
LogP5.99
Rot. Bonds8

About 4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane

4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane (PubChem CID 177353525) has the molecular formula C33H48N6O and a molecular weight of 544.79 g/mol. Its IUPAC name is 4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane.

Molecular Properties

Compound Name4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane
PubChem CID177353525
Molecular FormulaC33H48N6O
Molecular Weight544.79 g/mol
Exact Mass544.39
IUPAC Name4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane
SMILESCC.CC(/C=C(\C)CN1CC=C(c2c(C)cc(C(=O)N(C)C)cc2C)CC1)=C(\C=C/N(C)C)c1ccc(N)nn1
InChIInChI=1S/C31H42N6O.C2H6/c1-21(17-22(2)27(13-14-35(5)6)28-9-10-29(32)34-33-28)20-37-15-11-25(12-16-37)30-23(3)18-26(19-24(30)4)31(38)36(7)8;1-2/h9-11,13-14,17-19H,12,15-16,20H2,1-8H3,(H2,32,34);1-2H3/b14-13-,21-17+,27-22-;
InChIKeyJMXQNBLKSZDBMD-NTOJOOCMSA-N
XLogP5.99
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.79
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane?
The IUPAC name of 4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane (CID 177353525) is 4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane.
What is the SMILES notation for 4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane?
The canonical SMILES for 4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane is CC.CC(/C=C(\C)CN1CC=C(c2c(C)cc(C(=O)N(C)C)cc2C)CC1)=C(\C=C/N(C)C)c1ccc(N)nn1.
What is the InChIKey of 4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane?
The InChIKey is JMXQNBLKSZDBMD-NTOJOOCMSA-N. The full InChI is InChI=1S/C31H42N6O.C2H6/c1-21(17-22(2)27(13-14-35(5)6)28-9-10-29(32)34-33-28)20-37-15-11-25(12-16-37)30-23(3)18-26(19-24(30)4)31(38)36(7)8;1-2/h9-11,13-14,17-19H,12,15-16,20H2,1-8H3,(H2,32,34);1-2H3/b14-13-,21-17+,27-22-;.
What are the key properties of 4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane?
4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane has a molecular weight of 544.79 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2E,4Z,6Z)-5-(6-aminopyridazin-3-yl)-7-(dimethylamino)-2,4-dimethylhepta-2,4,6-trienyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3,5-tetramethylbenzamide;ethane is sourced from PubChem (CID 177353525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).