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

C31H45Cl2N5O8 — CID 69200768

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

(4S,12aR)-4,7-bis(dimethylamino)-9-[[2-(hexylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride (PubChem CID 69200768) has the molecular formula C31H45Cl2N5O8 and a molecular weight of 686.63 g/mol. Its IUPAC name is (4S,12aR)-4,7-bis(dimethylamino)-9-[[2-(hexylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (4S,12aR)-4,7-bis(dimethylamino)-9-[[2-(hexylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
• PubChem CID: 69200768
• Molecular Formula: C31H45Cl2N5O8
• Molecular Weight: 686.63 g/mol
• Exact Mass: 685.26
• IUPAC Name: (4S,12aR)-4,7-bis(dimethylamino)-9-[[2-(hexylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
• SMILES: CCCCCCNCC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.Cl.Cl
• InChI: InChI=1S/C31H43N5O8.2ClH/c1-6-7-8-9-10-33-14-20(37)34-18-13-19(35(2)3)16-11-15-12-17-24(36(4)5)27(40)23(30(32)43)29(42)31(17,44)28(41)21(15)26(39)22(16)25(18)38;;/h13,15,17,24,33,38-39,42,44H,6-12,14H2,1-5H3,(H2,32,43)(H,34,37);2*1H/t15?,17?,24-,31-;;/m0../s1
• InChIKey: WVICCDBFQPIRDW-QJNFKRPCSA-N
• XLogP: 1.98
• TPSA: 205.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.63
LogP ≤ 5	1.98
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,12aR)-4,7-bis(dimethylamino)-9-[[2-(hexylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

The IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-9-[[2-(hexylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride (CID 69200768) is (4S,12aR)-4,7-bis(dimethylamino)-9-[[2-(hexylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride.

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

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

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

The InChIKey is WVICCDBFQPIRDW-QJNFKRPCSA-N. The full InChI is InChI=1S/C31H43N5O8.2ClH/c1-6-7-8-9-10-33-14-20(37)34-18-13-19(35(2)3)16-11-15-12-17-24(36(4)5)27(40)23(30(32)43)29(42)31(17,44)28(41)21(15)26(39)22(16)25(18)38;;/h13,15,17,24,33,38-39,42,44H,6-12,14H2,1-5H3,(H2,32,43)(H,34,37);2*1H/t15?,17?,24-,31-;;/m0../s1.

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

(4S,12aR)-4,7-bis(dimethylamino)-9-[[2-(hexylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride has a molecular weight of 686.63 g/mol, XLogP of 1.98, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-4,7-bis(dimethylamino)-9-[[2-(hexylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 69200768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).