sodium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;N,N-dimethylethanamine;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;hydroxide;hydrochloride

C72H106ClN9NaO8- — CID 159467047

About sodium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;N,N-dimethylethanamine;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;hydroxide;hydrochloride

sodium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;N,N-dimethylethanamine;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;hydroxide;hydrochloride (PubChem CID 159467047) has the molecular formula C72H106ClN9NaO8- and a molecular weight of 1284.14 g/mol. Its IUPAC name is sodium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;N,N-dimethylethanamine;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;N,N-dimethylethanamine;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;hydroxide;hydrochloride
• PubChem CID: 159467047
• Molecular Formula: C72H106ClN9NaO8-
• Molecular Weight: 1284.14 g/mol
• Exact Mass: 1282.78
• IUPAC Name: sodium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;N,N-dimethylethanamine;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;hydroxide;hydrochloride
• SMILES: CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC(C)=O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(O)ccc5n4C(=O)OCCN(C)C)CCN(C2)C13.CN(C)CCO.Cl.[CH2-]CN(C)C.[Na+].[OH-]
• InChI: InChI=1S/C24H33N3O3.C21H26N2O2.C19H24N2O.C4H11NO.C4H10N.ClH.Na.H2O/c1-4-16-11-15-12-20-22(16)26(14-15)8-7-18-19-13-17(28)5-6-21(19)27(23(18)20)24(29)30-10-9-25(2)3;1-3-14-8-13-9-18-20-16(6-7-23(11-13)21(14)18)17-10-15(25-12(2)24)4-5-19(17)22-20;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;1-5(2)3-4-6;1-4-5(2)3;;;/h5-6,13,15-16,20,22,28H,4,7-12,14H2,1-3H3;4-5,10,13-14,18,21-22H,3,6-9,11H2,1-2H3;3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;6H,3-4H2,1-2H3;1,4H2,2-3H3;1H;;1H2/q;;;;-1;;+1;/p-1/t15-,16-,20+,22?;13-,14-,18-,21?;11-,12-,16-,19?;;;;;/m000...../s1
• InChIKey: JIZDGZAXLIMPOK-KYRIRINISA-M
• XLogP: 8.31
• TPSA: 199.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.14
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;N,N-dimethylethanamine;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;hydroxide;hydrochloride?

The IUPAC name of sodium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;N,N-dimethylethanamine;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;hydroxide;hydrochloride (CID 159467047) is sodium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;N,N-dimethylethanamine;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;hydroxide;hydrochloride.

What is the SMILES notation for sodium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;N,N-dimethylethanamine;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;hydroxide;hydrochloride?

The canonical SMILES for sodium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;N,N-dimethylethanamine;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;hydroxide;hydrochloride is CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC(C)=O)cc5c4CCN(C2)C13.CC[C@H]1C[C@H]2C[C@H]3c4c(c5cc(O)ccc5n4C(=O)OCCN(C)C)CCN(C2)C13.CN(C)CCO.Cl.[CH2-]CN(C)C.[Na+].[OH-].

What is the InChIKey of sodium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;N,N-dimethylethanamine;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;hydroxide;hydrochloride?

The InChIKey is JIZDGZAXLIMPOK-KYRIRINISA-M. The full InChI is InChI=1S/C24H33N3O3.C21H26N2O2.C19H24N2O.C4H11NO.C4H10N.ClH.Na.H2O/c1-4-16-11-15-12-20-22(16)26(14-15)8-7-18-19-13-17(28)5-6-21(19)27(23(18)20)24(29)30-10-9-25(2)3;1-3-14-8-13-9-18-20-16(6-7-23(11-13)21(14)18)17-10-15(25-12(2)24)4-5-19(17)22-20;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;1-5(2)3-4-6;1-4-5(2)3;;;/h5-6,13,15-16,20,22,28H,4,7-12,14H2,1-3H3;4-5,10,13-14,18,21-22H,3,6-9,11H2,1-2H3;3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;6H,3-4H2,1-2H3;1,4H2,2-3H3;1H;;1H2/q;;;;-1;;+1;/p-1/t15-,16-,20+,22?;13-,14-,18-,21?;11-,12-,16-,19?;;;;;/m000...../s1.

What are the key properties of sodium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;N,N-dimethylethanamine;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;hydroxide;hydrochloride?

sodium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;N,N-dimethylethanamine;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;hydroxide;hydrochloride has a molecular weight of 1284.14 g/mol, XLogP of 8.31, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (1R,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;N,N-dimethylethanamine;(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl] acetate;hydroxide;hydrochloride is sourced from PubChem (CID 159467047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).