6-azido-3-[18-(4-azido-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

C40H50N6O2 — CID 153399658

IUPAC6-azido-3-[18-(4-azido-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC(C=CC=C(C)C=CC1=C(C)C(=O)C(N=[N+]=[N-])CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(N=[N+]=[N-])CC1(C)C
InChIInChI=1S/C40H50N6O2/c1-27(17-13-19-29(3)21-23-33-31(5)37(47)35(43-45-41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(48)36(44-46-42)26-40(34,9)10/h11-24,35-36H,25-26H2,1-10H3
InChIKeyZKYDIJOOFHSIAK-UHFFFAOYSA-N
MW646.88 g/mol
LogP11.54
Rot. Bonds12

About 6-azido-3-[18-(4-azido-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

6-azido-3-[18-(4-azido-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 153399658) has the molecular formula C40H50N6O2 and a molecular weight of 646.88 g/mol. Its IUPAC name is 6-azido-3-[18-(4-azido-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-azido-3-[18-(4-azido-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID153399658
Molecular FormulaC40H50N6O2
Molecular Weight646.88 g/mol
Exact Mass646.40
IUPAC Name6-azido-3-[18-(4-azido-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC(C=CC=C(C)C=CC1=C(C)C(=O)C(N=[N+]=[N-])CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(N=[N+]=[N-])CC1(C)C
InChIInChI=1S/C40H50N6O2/c1-27(17-13-19-29(3)21-23-33-31(5)37(47)35(43-45-41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(48)36(44-46-42)26-40(34,9)10/h11-24,35-36H,25-26H2,1-10H3
InChIKeyZKYDIJOOFHSIAK-UHFFFAOYSA-N
XLogP11.54
TPSA131.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 6-azido-3-[18-(4-azido-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-azido-3-[18-(4-azido-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 6-azido-3-[18-(4-azido-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 153399658) is 6-azido-3-[18-(4-azido-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 6-azido-3-[18-(4-azido-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 6-azido-3-[18-(4-azido-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC(C=CC=C(C)C=CC1=C(C)C(=O)C(N=[N+]=[N-])CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(N=[N+]=[N-])CC1(C)C.
What is the InChIKey of 6-azido-3-[18-(4-azido-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is ZKYDIJOOFHSIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N6O2/c1-27(17-13-19-29(3)21-23-33-31(5)37(47)35(43-45-41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(48)36(44-46-42)26-40(34,9)10/h11-24,35-36H,25-26H2,1-10H3.
What are the key properties of 6-azido-3-[18-(4-azido-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
6-azido-3-[18-(4-azido-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 646.88 g/mol, XLogP of 11.54, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-3-[18-(4-azido-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 153399658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).