1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile

C29H37N3O2S — CID 139680609

IUPAC1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile
SMILESCCCCCCCOc1c(C#N)c(C#N)c(OCCC(C)C)c2c1N(CCC)c1ccccc1S2
InChIInChI=1S/C29H37N3O2S/c1-5-7-8-9-12-17-33-27-22(19-30)23(20-31)28(34-18-15-21(3)4)29-26(27)32(16-6-2)24-13-10-11-14-25(24)35-29/h10-11,13-14,21H,5-9,12,15-18H2,1-4H3
InChIKeyWHNFGRIOQJFKGE-UHFFFAOYSA-N
MW491.70 g/mol
LogP8.22
Rot. Bonds13

About 1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile

1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile (PubChem CID 139680609) has the molecular formula C29H37N3O2S and a molecular weight of 491.70 g/mol. Its IUPAC name is 1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile
PubChem CID139680609
Molecular FormulaC29H37N3O2S
Molecular Weight491.70 g/mol
Exact Mass491.26
IUPAC Name1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile
SMILESCCCCCCCOc1c(C#N)c(C#N)c(OCCC(C)C)c2c1N(CCC)c1ccccc1S2
InChIInChI=1S/C29H37N3O2S/c1-5-7-8-9-12-17-33-27-22(19-30)23(20-31)28(34-18-15-21(3)4)29-26(27)32(16-6-2)24-13-10-11-14-25(24)35-29/h10-11,13-14,21H,5-9,12,15-18H2,1-4H3
InChIKeyWHNFGRIOQJFKGE-UHFFFAOYSA-N
XLogP8.22
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile
CID 139680602
1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile
CID 139680521
1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile
CID 139680561
1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile
CID 139680491
1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile
CID 139680524
4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
CID 139751623
1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile
CID 139680523
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
1,2-dibromo-10-octylphenothiazine
CID 135122295
1-bromo-10-dodecylphenothiazine
CID 175144859
10-butylphenothiazine;propane
CID 177020956
2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile
CID 170275415

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile?
The IUPAC name of 1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile (CID 139680609) is 1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile.
What is the SMILES notation for 1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile?
The canonical SMILES for 1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile is CCCCCCCOc1c(C#N)c(C#N)c(OCCC(C)C)c2c1N(CCC)c1ccccc1S2.
What is the InChIKey of 1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile?
The InChIKey is WHNFGRIOQJFKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2S/c1-5-7-8-9-12-17-33-27-22(19-30)23(20-31)28(34-18-15-21(3)4)29-26(27)32(16-6-2)24-13-10-11-14-25(24)35-29/h10-11,13-14,21H,5-9,12,15-18H2,1-4H3.
What are the key properties of 1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile?
1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile has a molecular weight of 491.70 g/mol, XLogP of 8.22, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile is sourced from PubChem (CID 139680609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).