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

C29H41Cl2N5O8 — CID 69201400

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

(4S)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride (PubChem CID 69201400) has the molecular formula C29H41Cl2N5O8 and a molecular weight of 658.58 g/mol. Its IUPAC name is (4S)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (4S)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
• PubChem CID: 69201400
• Molecular Formula: C29H41Cl2N5O8
• Molecular Weight: 658.58 g/mol
• Exact Mass: 657.23
• IUPAC Name: (4S)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
• SMILES: CN(C)CCCC(=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/C29H39N5O8.2ClH/c1-32(2)9-7-8-18(35)31-16-12-17(33(3)4)14-10-13-11-15-22(34(5)6)25(38)21(28(30)41)27(40)29(15,42)26(39)19(13)24(37)20(14)23(16)36;;/h12-13,15,22,36-37,40,42H,7-11H2,1-6H3,(H2,30,41)(H,31,35);2*1H/t13?,15?,22-,29?;;/m0../s1
• InChIKey: CHKWMYKDHUOLGG-KOABOQMFSA-N
• XLogP: 1.15
• TPSA: 196.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.58
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

The IUPAC name of (4S)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride (CID 69201400) is (4S)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-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)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

The canonical SMILES for (4S)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride is CN(C)CCCC(=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)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride?

The InChIKey is CHKWMYKDHUOLGG-KOABOQMFSA-N. The full InChI is InChI=1S/C29H39N5O8.2ClH/c1-32(2)9-7-8-18(35)31-16-12-17(33(3)4)14-10-13-11-15-22(34(5)6)25(38)21(28(30)41)27(40)29(15,42)26(39)19(13)24(37)20(14)23(16)36;;/h12-13,15,22,36-37,40,42H,7-11H2,1-6H3,(H2,30,41)(H,31,35);2*1H/t13?,15?,22-,29?;;/m0../s1.

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

(4S)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride has a molecular weight of 658.58 g/mol, XLogP of 1.15, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 69201400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).