carbanide;[7-(dimethylamino)-1,9-diethylphenothiazin-3-ylidene]-dimethylazanium;bis(2-ethyl-4-N,4-N-dimethylbenzene-1,4-diamine)

C41H61N7S — CID 158385240

About carbanide;[7-(dimethylamino)-1,9-diethylphenothiazin-3-ylidene]-dimethylazanium;bis(2-ethyl-4-N,4-N-dimethylbenzene-1,4-diamine)

carbanide;[7-(dimethylamino)-1,9-diethylphenothiazin-3-ylidene]-dimethylazanium;bis(2-ethyl-4-N,4-N-dimethylbenzene-1,4-diamine) (PubChem CID 158385240) has the molecular formula C41H61N7S and a molecular weight of 684.06 g/mol. Its IUPAC name is carbanide;[7-(dimethylamino)-1,9-diethylphenothiazin-3-ylidene]-dimethylazanium;bis(2-ethyl-4-N,4-N-dimethylbenzene-1,4-diamine).

Molecular Properties

• Compound Name: carbanide;[7-(dimethylamino)-1,9-diethylphenothiazin-3-ylidene]-dimethylazanium;bis(2-ethyl-4-N,4-N-dimethylbenzene-1,4-diamine)
• PubChem CID: 158385240
• Molecular Formula: C41H61N7S
• Molecular Weight: 684.06 g/mol
• Exact Mass: 683.47
• IUPAC Name: carbanide;[7-(dimethylamino)-1,9-diethylphenothiazin-3-ylidene]-dimethylazanium;bis(2-ethyl-4-N,4-N-dimethylbenzene-1,4-diamine)
• SMILES: CCc1cc(=[N+](C)C)cc2sc3cc(N(C)C)cc(CC)c3nc1-2.CCc1cc(N(C)C)ccc1N.CCc1cc(N(C)C)ccc1N.[CH3-]
• InChI: InChI=1S/C20H26N3S.2C10H16N2.CH3/c1-7-13-9-15(22(3)4)11-17-19(13)21-20-14(8-2)10-16(23(5)6)12-18(20)24-17;2*1-4-8-7-9(12(2)3)5-6-10(8)11;/h9-12H,7-8H2,1-6H3;2*5-7H,4,11H2,1-3H3;1H3/q+1;;;-1
• InChIKey: GWHCUPVZNLUUFM-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 77.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.06
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;[7-(dimethylamino)-1,9-diethylphenothiazin-3-ylidene]-dimethylazanium;bis(2-ethyl-4-N,4-N-dimethylbenzene-1,4-diamine)?

The IUPAC name of carbanide;[7-(dimethylamino)-1,9-diethylphenothiazin-3-ylidene]-dimethylazanium;bis(2-ethyl-4-N,4-N-dimethylbenzene-1,4-diamine) (CID 158385240) is carbanide;[7-(dimethylamino)-1,9-diethylphenothiazin-3-ylidene]-dimethylazanium;bis(2-ethyl-4-N,4-N-dimethylbenzene-1,4-diamine).

What is the SMILES notation for carbanide;[7-(dimethylamino)-1,9-diethylphenothiazin-3-ylidene]-dimethylazanium;bis(2-ethyl-4-N,4-N-dimethylbenzene-1,4-diamine)?

The canonical SMILES for carbanide;[7-(dimethylamino)-1,9-diethylphenothiazin-3-ylidene]-dimethylazanium;bis(2-ethyl-4-N,4-N-dimethylbenzene-1,4-diamine) is CCc1cc(=[N+](C)C)cc2sc3cc(N(C)C)cc(CC)c3nc1-2.CCc1cc(N(C)C)ccc1N.CCc1cc(N(C)C)ccc1N.[CH3-].

What is the InChIKey of carbanide;[7-(dimethylamino)-1,9-diethylphenothiazin-3-ylidene]-dimethylazanium;bis(2-ethyl-4-N,4-N-dimethylbenzene-1,4-diamine)?

The InChIKey is GWHCUPVZNLUUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N3S.2C10H16N2.CH3/c1-7-13-9-15(22(3)4)11-17-19(13)21-20-14(8-2)10-16(23(5)6)12-18(20)24-17;2*1-4-8-7-9(12(2)3)5-6-10(8)11;/h9-12H,7-8H2,1-6H3;2*5-7H,4,11H2,1-3H3;1H3/q+1;;;-1.

What are the key properties of carbanide;[7-(dimethylamino)-1,9-diethylphenothiazin-3-ylidene]-dimethylazanium;bis(2-ethyl-4-N,4-N-dimethylbenzene-1,4-diamine)?

carbanide;[7-(dimethylamino)-1,9-diethylphenothiazin-3-ylidene]-dimethylazanium;bis(2-ethyl-4-N,4-N-dimethylbenzene-1,4-diamine) has a molecular weight of 684.06 g/mol, XLogP of 7.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;[7-(dimethylamino)-1,9-diethylphenothiazin-3-ylidene]-dimethylazanium;bis(2-ethyl-4-N,4-N-dimethylbenzene-1,4-diamine) is sourced from PubChem (CID 158385240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).