[4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium

C29H39N4O7+ — CID 147173887

About [4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium

[4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium (PubChem CID 147173887) has the molecular formula C29H39N4O7+ and a molecular weight of 555.65 g/mol. Its IUPAC name is [4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium.

Molecular Properties

• Compound Name: [4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium
• PubChem CID: 147173887
• Molecular Formula: C29H39N4O7+
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.28
• IUPAC Name: [4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium
• SMILES: CN(C)c1cc(CN2CCCCC2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C([NH3+])=O)=C(O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H38N4O7/c1-31(2)18-12-15(13-33-8-6-5-7-9-33)23(34)20-16(18)10-14-11-17-22(32(3)4)25(36)21(28(30)39)27(38)29(17,40)26(37)19(14)24(20)35/h12,14,17,22,34-35,38,40H,5-11,13H2,1-4H3,(H2,30,39)/p+1
• InChIKey: PVGIGMKPEZJHJQ-UHFFFAOYSA-O
• XLogP: 0.30
• TPSA: 169.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium?

The IUPAC name of [4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium (CID 147173887) is [4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium.

What is the SMILES notation for [4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium?

The canonical SMILES for [4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium is CN(C)c1cc(CN2CCCCC2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C([NH3+])=O)=C(O)C3(O)C(=O)C1=C2O.

What is the InChIKey of [4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium?

The InChIKey is PVGIGMKPEZJHJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H38N4O7/c1-31(2)18-12-15(13-33-8-6-5-7-9-33)23(34)20-16(18)10-14-11-17-22(32(3)4)25(36)21(28(30)39)27(38)29(17,40)26(37)19(14)24(20)35/h12,14,17,22,34-35,38,40H,5-11,13H2,1-4H3,(H2,30,39)/p+1.

What are the key properties of [4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium?

[4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium has a molecular weight of 555.65 g/mol, XLogP of 0.30, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium is sourced from PubChem (CID 147173887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).