1,2-dimethoxy-4-methyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one

C31H39NO3S — CID 90447492

IUPAC1,2-dimethoxy-4-methyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one
SMILESCOc1c2nc3cc(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)ccc3sc-2c(C)c(=O)c1OC
InChIInChI=1S/C31H39NO3S/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-24-17-18-26-25(19-24)32-27-29(34-6)30(35-7)28(33)23(5)31(27)36-26/h11,13,15,17-19H,8-10,12,14,16H2,1-7H3/b21-13+,22-15+
InChIKeyXRPQDGOBJCZGFI-NTZRDTQNSA-N
MW505.72 g/mol
LogP8.44
Rot. Bonds11

About 1,2-dimethoxy-4-methyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one

1,2-dimethoxy-4-methyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one (PubChem CID 90447492) has the molecular formula C31H39NO3S and a molecular weight of 505.72 g/mol. Its IUPAC name is 1,2-dimethoxy-4-methyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one.

Molecular Properties

Compound Name1,2-dimethoxy-4-methyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one
PubChem CID90447492
Molecular FormulaC31H39NO3S
Molecular Weight505.72 g/mol
Exact Mass505.27
IUPAC Name1,2-dimethoxy-4-methyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one
SMILESCOc1c2nc3cc(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)ccc3sc-2c(C)c(=O)c1OC
InChIInChI=1S/C31H39NO3S/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-24-17-18-26-25(19-24)32-27-29(34-6)30(35-7)28(33)23(5)31(27)36-26/h11,13,15,17-19H,8-10,12,14,16H2,1-7H3/b21-13+,22-15+
InChIKeyXRPQDGOBJCZGFI-NTZRDTQNSA-N
XLogP8.44
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.72
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-methyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one?
The IUPAC name of 1,2-dimethoxy-4-methyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one (CID 90447492) is 1,2-dimethoxy-4-methyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one.
What is the SMILES notation for 1,2-dimethoxy-4-methyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one?
The canonical SMILES for 1,2-dimethoxy-4-methyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one is COc1c2nc3cc(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)ccc3sc-2c(C)c(=O)c1OC.
What is the InChIKey of 1,2-dimethoxy-4-methyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one?
The InChIKey is XRPQDGOBJCZGFI-NTZRDTQNSA-N. The full InChI is InChI=1S/C31H39NO3S/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-24-17-18-26-25(19-24)32-27-29(34-6)30(35-7)28(33)23(5)31(27)36-26/h11,13,15,17-19H,8-10,12,14,16H2,1-7H3/b21-13+,22-15+.
What are the key properties of 1,2-dimethoxy-4-methyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one?
1,2-dimethoxy-4-methyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one has a molecular weight of 505.72 g/mol, XLogP of 8.44, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-methyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one is sourced from PubChem (CID 90447492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).