(4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(undecylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride

C36H55Cl2N5O8 — CID 67781070

About (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(undecylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride

(4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(undecylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride (PubChem CID 67781070) has the molecular formula C36H55Cl2N5O8 and a molecular weight of 756.77 g/mol. Its IUPAC name is (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(undecylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(undecylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
• PubChem CID: 67781070
• Molecular Formula: C36H55Cl2N5O8
• Molecular Weight: 756.77 g/mol
• Exact Mass: 755.34
• IUPAC Name: (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(undecylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
• SMILES: CCCCCCCCCCCNCC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.Cl.Cl
• InChI: InChI=1S/C36H53N5O8.2ClH/c1-6-7-8-9-10-11-12-13-14-15-38-19-25(42)39-23-18-24(40(2)3)21-16-20-17-22-29(41(4)5)32(45)28(35(37)48)34(47)36(22,49)33(46)26(20)31(44)27(21)30(23)43;;/h18,20,22,29,38,43-44,47,49H,6-17,19H2,1-5H3,(H2,37,48)(H,39,42);2*1H/t20?,22?,29-,36?;;/m0../s1
• InChIKey: DDZFACPSGFRGQX-VEDDAEGJSA-N
• XLogP: 3.93
• TPSA: 205.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.77
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(undecylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

The IUPAC name of (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(undecylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride (CID 67781070) is (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(undecylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride.

What is the SMILES notation for (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(undecylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

The canonical SMILES for (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(undecylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride is CCCCCCCCCCCNCC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.Cl.Cl.

What is the InChIKey of (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(undecylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

The InChIKey is DDZFACPSGFRGQX-VEDDAEGJSA-N. The full InChI is InChI=1S/C36H53N5O8.2ClH/c1-6-7-8-9-10-11-12-13-14-15-38-19-25(42)39-23-18-24(40(2)3)21-16-20-17-22-29(41(4)5)32(45)28(35(37)48)34(47)36(22,49)33(46)26(20)31(44)27(21)30(23)43;;/h18,20,22,29,38,43-44,47,49H,6-17,19H2,1-5H3,(H2,37,48)(H,39,42);2*1H/t20?,22?,29-,36?;;/m0../s1.

What are the key properties of (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(undecylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

(4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(undecylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride has a molecular weight of 756.77 g/mol, XLogP of 3.93, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(undecylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 67781070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).