(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium

C23H26N5O7+ — CID 123625214

About (7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium

(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium (PubChem CID 123625214) has the molecular formula C23H26N5O7+ and a molecular weight of 484.49 g/mol. Its IUPAC name is (7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium.

Molecular Properties

• Compound Name: (7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium
• PubChem CID: 123625214
• Molecular Formula: C23H26N5O7+
• Molecular Weight: 484.49 g/mol
• Exact Mass: 484.18
• IUPAC Name: (7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium
• SMILES: CN(C)c1cc([N+]#N)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C23H25N5O7/c1-27(2)12-7-11(26-25)17(29)14-9(12)5-8-6-10-16(28(3)4)19(31)15(22(24)34)21(33)23(10,35)20(32)13(8)18(14)30/h7-8,10,13,15-16,35H,5-6H2,1-4H3,(H2-,24,29,30,34)/p+1/t8?,10?,13?,15?,16-,23-/m0/s1
• InChIKey: TVTVOHPSFYZEAS-SQAHIAKDSA-O
• XLogP: -0.58
• TPSA: 186.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.49
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium?

The IUPAC name of (7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium (CID 123625214) is (7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium.

What is the SMILES notation for (7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium?

The canonical SMILES for (7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium is CN(C)c1cc([N+]#N)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium?

The InChIKey is TVTVOHPSFYZEAS-SQAHIAKDSA-O. The full InChI is InChI=1S/C23H25N5O7/c1-27(2)12-7-11(26-25)17(29)14-9(12)5-8-6-10-16(28(3)4)19(31)15(22(24)34)21(33)23(10,35)20(32)13(8)18(14)30/h7-8,10,13,15-16,35H,5-6H2,1-4H3,(H2-,24,29,30,34)/p+1/t8?,10?,13?,15?,16-,23-/m0/s1.

What are the key properties of (7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium?

(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium has a molecular weight of 484.49 g/mol, XLogP of -0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium is sourced from PubChem (CID 123625214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).