2,4,4-trimethyl-6-(pyridin-2-ylamino)-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyridin-2-ylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

C50H60N4O2 — CID 153399608

IUPAC2,4,4-trimethyl-6-(pyridin-2-ylamino)-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyridin-2-ylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
SMILESCC(C=CC=C(C)C=CC1=C(C)C(=O)C(Nc2ccccn2)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(Nc2ccccn2)CC1(C)C
InChIInChI=1S/C50H60N4O2/c1-35(21-17-23-37(3)27-29-41-39(5)47(55)43(33-49(41,7)8)53-45-25-13-15-31-51-45)19-11-12-20-36(2)22-18-24-38(4)28-30-42-40(6)48(56)44(34-50(42,9)10)54-46-26-14-16-32-52-46/h11-32,43-44H,33-34H2,1-10H3,(H,51,53)(H,52,54)
InChIKeyKIKWAKHXXDTCTO-UHFFFAOYSA-N
MW749.06 g/mol
LogP11.94
Rot. Bonds14

About 2,4,4-trimethyl-6-(pyridin-2-ylamino)-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyridin-2-ylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

2,4,4-trimethyl-6-(pyridin-2-ylamino)-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyridin-2-ylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (PubChem CID 153399608) has the molecular formula C50H60N4O2 and a molecular weight of 749.06 g/mol. Its IUPAC name is 2,4,4-trimethyl-6-(pyridin-2-ylamino)-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyridin-2-ylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,4,4-trimethyl-6-(pyridin-2-ylamino)-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyridin-2-ylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
PubChem CID153399608
Molecular FormulaC50H60N4O2
Molecular Weight749.06 g/mol
Exact Mass748.47
IUPAC Name2,4,4-trimethyl-6-(pyridin-2-ylamino)-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyridin-2-ylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
SMILESCC(C=CC=C(C)C=CC1=C(C)C(=O)C(Nc2ccccn2)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(Nc2ccccn2)CC1(C)C
InChIInChI=1S/C50H60N4O2/c1-35(21-17-23-37(3)27-29-41-39(5)47(55)43(33-49(41,7)8)53-45-25-13-15-31-51-45)19-11-12-20-36(2)22-18-24-38(4)28-30-42-40(6)48(56)44(34-50(42,9)10)54-46-26-14-16-32-52-46/h11-32,43-44H,33-34H2,1-10H3,(H,51,53)(H,52,54)
InChIKeyKIKWAKHXXDTCTO-UHFFFAOYSA-N
XLogP11.94
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.06
LogP ≤ 511.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4,4-trimethyl-6-(pyridin-2-ylamino)-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyridin-2-ylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-6-(pyridin-2-ylamino)-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyridin-2-ylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?
The IUPAC name of 2,4,4-trimethyl-6-(pyridin-2-ylamino)-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyridin-2-ylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (CID 153399608) is 2,4,4-trimethyl-6-(pyridin-2-ylamino)-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyridin-2-ylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2,4,4-trimethyl-6-(pyridin-2-ylamino)-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyridin-2-ylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?
The canonical SMILES for 2,4,4-trimethyl-6-(pyridin-2-ylamino)-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyridin-2-ylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one is CC(C=CC=C(C)C=CC1=C(C)C(=O)C(Nc2ccccn2)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(Nc2ccccn2)CC1(C)C.
What is the InChIKey of 2,4,4-trimethyl-6-(pyridin-2-ylamino)-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyridin-2-ylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?
The InChIKey is KIKWAKHXXDTCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60N4O2/c1-35(21-17-23-37(3)27-29-41-39(5)47(55)43(33-49(41,7)8)53-45-25-13-15-31-51-45)19-11-12-20-36(2)22-18-24-38(4)28-30-42-40(6)48(56)44(34-50(42,9)10)54-46-26-14-16-32-52-46/h11-32,43-44H,33-34H2,1-10H3,(H,51,53)(H,52,54).
What are the key properties of 2,4,4-trimethyl-6-(pyridin-2-ylamino)-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyridin-2-ylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?
2,4,4-trimethyl-6-(pyridin-2-ylamino)-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyridin-2-ylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one has a molecular weight of 749.06 g/mol, XLogP of 11.94, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-6-(pyridin-2-ylamino)-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(pyridin-2-ylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 153399608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).