4-[9-butan-2-yl-7-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)phenothiazin-3-ylidene]morpholin-4-ium

C28H39N4O3S2+ — CID 89077337

IUPAC4-[9-butan-2-yl-7-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)phenothiazin-3-ylidene]morpholin-4-ium
SMILESCCC(C)c1cc(N2CCCN(S(=O)(=O)C(C)C)CC2)cc2sc3cc(=[N+]4CCOCC4)ccc-3nc12
InChIInChI=1S/C28H39N4O3S2/c1-5-21(4)24-17-23(30-9-6-10-32(12-11-30)37(33,34)20(2)3)19-27-28(24)29-25-8-7-22(18-26(25)36-27)31-13-15-35-16-14-31/h7-8,17-21H,5-6,9-16H2,1-4H3/q+1
InChIKeyZPQOVZWOTIPEDG-UHFFFAOYSA-N
MW543.78 g/mol
LogP3.97
Rot. Bonds5

About 4-[9-butan-2-yl-7-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)phenothiazin-3-ylidene]morpholin-4-ium

4-[9-butan-2-yl-7-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)phenothiazin-3-ylidene]morpholin-4-ium (PubChem CID 89077337) has the molecular formula C28H39N4O3S2+ and a molecular weight of 543.78 g/mol. Its IUPAC name is 4-[9-butan-2-yl-7-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)phenothiazin-3-ylidene]morpholin-4-ium.

Molecular Properties

Compound Name4-[9-butan-2-yl-7-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)phenothiazin-3-ylidene]morpholin-4-ium
PubChem CID89077337
Molecular FormulaC28H39N4O3S2+
Molecular Weight543.78 g/mol
Exact Mass543.25
IUPAC Name4-[9-butan-2-yl-7-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)phenothiazin-3-ylidene]morpholin-4-ium
SMILESCCC(C)c1cc(N2CCCN(S(=O)(=O)C(C)C)CC2)cc2sc3cc(=[N+]4CCOCC4)ccc-3nc12
InChIInChI=1S/C28H39N4O3S2/c1-5-21(4)24-17-23(30-9-6-10-32(12-11-30)37(33,34)20(2)3)19-27-28(24)29-25-8-7-22(18-26(25)36-27)31-13-15-35-16-14-31/h7-8,17-21H,5-6,9-16H2,1-4H3/q+1
InChIKeyZPQOVZWOTIPEDG-UHFFFAOYSA-N
XLogP3.97
TPSA65.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.78
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[9-butan-2-yl-7-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)phenothiazin-3-ylidene]morpholin-4-ium?
The IUPAC name of 4-[9-butan-2-yl-7-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)phenothiazin-3-ylidene]morpholin-4-ium (CID 89077337) is 4-[9-butan-2-yl-7-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)phenothiazin-3-ylidene]morpholin-4-ium.
What is the SMILES notation for 4-[9-butan-2-yl-7-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)phenothiazin-3-ylidene]morpholin-4-ium?
The canonical SMILES for 4-[9-butan-2-yl-7-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)phenothiazin-3-ylidene]morpholin-4-ium is CCC(C)c1cc(N2CCCN(S(=O)(=O)C(C)C)CC2)cc2sc3cc(=[N+]4CCOCC4)ccc-3nc12.
What is the InChIKey of 4-[9-butan-2-yl-7-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)phenothiazin-3-ylidene]morpholin-4-ium?
The InChIKey is ZPQOVZWOTIPEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N4O3S2/c1-5-21(4)24-17-23(30-9-6-10-32(12-11-30)37(33,34)20(2)3)19-27-28(24)29-25-8-7-22(18-26(25)36-27)31-13-15-35-16-14-31/h7-8,17-21H,5-6,9-16H2,1-4H3/q+1.
What are the key properties of 4-[9-butan-2-yl-7-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)phenothiazin-3-ylidene]morpholin-4-ium?
4-[9-butan-2-yl-7-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)phenothiazin-3-ylidene]morpholin-4-ium has a molecular weight of 543.78 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-butan-2-yl-7-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)phenothiazin-3-ylidene]morpholin-4-ium is sourced from PubChem (CID 89077337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).