sodium;1-(3,3-diethoxypropyl)-2,3,3,5-tetramethylindol-1-ium;3,3,6-trimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,15,18,20-heptaene-18-carboxylic acid

C42H51N2NaO6+2 — CID 158912003

IUPACsodium;1-(3,3-diethoxypropyl)-2,3,3,5-tetramethylindol-1-ium;3,3,6-trimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,15,18,20-heptaene-18-carboxylic acid
SMILESCCOC(CC[N+]1=C(C)C(C)(C)c2cc(C)ccc21)OCC.Cc1ccc2c(c1)C(C)(C)C1=C3C=C4C=C(C(=O)O)C(=O)C=C4OC3CCN12.[Na+]
InChIInChI=1S/C23H21NO4.C19H30NO2.Na/c1-12-4-5-17-16(8-12)23(2,3)21-15-10-13-9-14(22(26)27)18(25)11-20(13)28-19(15)6-7-24(17)21;1-7-21-18(22-8-2)11-12-20-15(4)19(5,6)16-13-14(3)9-10-17(16)20;/h4-5,8-11,19H,6-7H2,1-3H3,(H,26,27);9-10,13,18H,7-8,11-12H2,1-6H3;/q;2*+1
InChIKeyKURSWJRFNDRZLT-UHFFFAOYSA-N
MW702.87 g/mol
LogP4.74
Rot. Bonds8

About sodium;1-(3,3-diethoxypropyl)-2,3,3,5-tetramethylindol-1-ium;3,3,6-trimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,15,18,20-heptaene-18-carboxylic acid

sodium;1-(3,3-diethoxypropyl)-2,3,3,5-tetramethylindol-1-ium;3,3,6-trimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,15,18,20-heptaene-18-carboxylic acid (PubChem CID 158912003) has the molecular formula C42H51N2NaO6+2 and a molecular weight of 702.87 g/mol. Its IUPAC name is sodium;1-(3,3-diethoxypropyl)-2,3,3,5-tetramethylindol-1-ium;3,3,6-trimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,15,18,20-heptaene-18-carboxylic acid.

Molecular Properties

Compound Namesodium;1-(3,3-diethoxypropyl)-2,3,3,5-tetramethylindol-1-ium;3,3,6-trimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,15,18,20-heptaene-18-carboxylic acid
PubChem CID158912003
Molecular FormulaC42H51N2NaO6+2
Molecular Weight702.87 g/mol
Exact Mass702.36
IUPAC Namesodium;1-(3,3-diethoxypropyl)-2,3,3,5-tetramethylindol-1-ium;3,3,6-trimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,15,18,20-heptaene-18-carboxylic acid
SMILESCCOC(CC[N+]1=C(C)C(C)(C)c2cc(C)ccc21)OCC.Cc1ccc2c(c1)C(C)(C)C1=C3C=C4C=C(C(=O)O)C(=O)C=C4OC3CCN12.[Na+]
InChIInChI=1S/C23H21NO4.C19H30NO2.Na/c1-12-4-5-17-16(8-12)23(2,3)21-15-10-13-9-14(22(26)27)18(25)11-20(13)28-19(15)6-7-24(17)21;1-7-21-18(22-8-2)11-12-20-15(4)19(5,6)16-13-14(3)9-10-17(16)20;/h4-5,8-11,19H,6-7H2,1-3H3,(H,26,27);9-10,13,18H,7-8,11-12H2,1-6H3;/q;2*+1
InChIKeyKURSWJRFNDRZLT-UHFFFAOYSA-N
XLogP4.74
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.87
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze sodium;1-(3,3-diethoxypropyl)-2,3,3,5-tetramethylindol-1-ium;3,3,6-trimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,15,18,20-heptaene-18-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;1-(3,3-diethoxypropyl)-2,3,3,5-tetramethylindol-1-ium;3,3,6-trimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,15,18,20-heptaene-18-carboxylic acid?
The IUPAC name of sodium;1-(3,3-diethoxypropyl)-2,3,3,5-tetramethylindol-1-ium;3,3,6-trimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,15,18,20-heptaene-18-carboxylic acid (CID 158912003) is sodium;1-(3,3-diethoxypropyl)-2,3,3,5-tetramethylindol-1-ium;3,3,6-trimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,15,18,20-heptaene-18-carboxylic acid.
What is the SMILES notation for sodium;1-(3,3-diethoxypropyl)-2,3,3,5-tetramethylindol-1-ium;3,3,6-trimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,15,18,20-heptaene-18-carboxylic acid?
The canonical SMILES for sodium;1-(3,3-diethoxypropyl)-2,3,3,5-tetramethylindol-1-ium;3,3,6-trimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,15,18,20-heptaene-18-carboxylic acid is CCOC(CC[N+]1=C(C)C(C)(C)c2cc(C)ccc21)OCC.Cc1ccc2c(c1)C(C)(C)C1=C3C=C4C=C(C(=O)O)C(=O)C=C4OC3CCN12.[Na+].
What is the InChIKey of sodium;1-(3,3-diethoxypropyl)-2,3,3,5-tetramethylindol-1-ium;3,3,6-trimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,15,18,20-heptaene-18-carboxylic acid?
The InChIKey is KURSWJRFNDRZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4.C19H30NO2.Na/c1-12-4-5-17-16(8-12)23(2,3)21-15-10-13-9-14(22(26)27)18(25)11-20(13)28-19(15)6-7-24(17)21;1-7-21-18(22-8-2)11-12-20-15(4)19(5,6)16-13-14(3)9-10-17(16)20;/h4-5,8-11,19H,6-7H2,1-3H3,(H,26,27);9-10,13,18H,7-8,11-12H2,1-6H3;/q;2*+1.
What are the key properties of sodium;1-(3,3-diethoxypropyl)-2,3,3,5-tetramethylindol-1-ium;3,3,6-trimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,15,18,20-heptaene-18-carboxylic acid?
sodium;1-(3,3-diethoxypropyl)-2,3,3,5-tetramethylindol-1-ium;3,3,6-trimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,15,18,20-heptaene-18-carboxylic acid has a molecular weight of 702.87 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(3,3-diethoxypropyl)-2,3,3,5-tetramethylindol-1-ium;3,3,6-trimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,15,18,20-heptaene-18-carboxylic acid is sourced from PubChem (CID 158912003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).