(4R,4aR,5aR,6R,12aS)-N-[[4-[N-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;dichloride

C29H40Cl2N8O8 — CID 67108347

About (4R,4aR,5aR,6R,12aS)-N-[[4-[N-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;dichloride

(4R,4aR,5aR,6R,12aS)-N-[[4-[N-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;dichloride (PubChem CID 67108347) has the molecular formula C29H40Cl2N8O8 and a molecular weight of 699.59 g/mol. Its IUPAC name is (4R,4aR,5aR,6R,12aS)-N-[[4-[N-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;dichloride.

Molecular Properties

• Compound Name: (4R,4aR,5aR,6R,12aS)-N-[[4-[N-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;dichloride
• PubChem CID: 67108347
• Molecular Formula: C29H40Cl2N8O8
• Molecular Weight: 699.59 g/mol
• Exact Mass: 698.23
• IUPAC Name: (4R,4aR,5aR,6R,12aS)-N-[[4-[N-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;dichloride
• SMILES: [Cl-].[Cl-].[H+].[H+].[H]/N=C(\N=C(N)N)N1CCN(CNC(=O)C2=C(O)[C@]3(O)C(=O)C4=C(O)c5c(O)cccc5[C@](C)(O)[C@@H]4C[C@@H]3[C@@H](N(C)C)C2=O)CC1
• InChI: InChI=1S/C29H38N8O8.2ClH/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31;;/h4-6,14-15,20,38-39,42,44-45H,7-12H2,1-3H3,(H,33,43)(H5,30,31,32,34);2*1H/t14-,15-,20-,28+,29-;;/m1../s1
• InChIKey: YWILDZMVBIMXID-LKIBGWKTSA-N
• XLogP: -7.72
• TPSA: 262.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.59
LogP ≤ 5	-7.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aR,6R,12aS)-N-[[4-[N-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;dichloride?

The IUPAC name of (4R,4aR,5aR,6R,12aS)-N-[[4-[N-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;dichloride (CID 67108347) is (4R,4aR,5aR,6R,12aS)-N-[[4-[N-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;dichloride.

What is the SMILES notation for (4R,4aR,5aR,6R,12aS)-N-[[4-[N-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;dichloride?

The canonical SMILES for (4R,4aR,5aR,6R,12aS)-N-[[4-[N-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;dichloride is [Cl-].[Cl-].[H+].[H+].[H]/N=C(\N=C(N)N)N1CCN(CNC(=O)C2=C(O)[C@]3(O)C(=O)C4=C(O)c5c(O)cccc5[C@](C)(O)[C@@H]4C[C@@H]3[C@@H](N(C)C)C2=O)CC1.

What is the InChIKey of (4R,4aR,5aR,6R,12aS)-N-[[4-[N-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;dichloride?

The InChIKey is YWILDZMVBIMXID-LKIBGWKTSA-N. The full InChI is InChI=1S/C29H38N8O8.2ClH/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31;;/h4-6,14-15,20,38-39,42,44-45H,7-12H2,1-3H3,(H,33,43)(H5,30,31,32,34);2*1H/t14-,15-,20-,28+,29-;;/m1../s1.

What are the key properties of (4R,4aR,5aR,6R,12aS)-N-[[4-[N-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;dichloride?

(4R,4aR,5aR,6R,12aS)-N-[[4-[N-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;dichloride has a molecular weight of 699.59 g/mol, XLogP of -7.72, 4 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aR,6R,12aS)-N-[[4-[N-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;dichloride is sourced from PubChem (CID 67108347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).