[6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-7,7,17,19,19-pentamethyl-20-(3-sulfopropyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-9-yl]methanesulfonate;N-ethyl-N-propan-2-ylpropan-2-amine

C43H63N5O11S2 — CID 173039319

About [6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-7,7,17,19,19-pentamethyl-20-(3-sulfopropyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-9-yl]methanesulfonate;N-ethyl-N-propan-2-ylpropan-2-amine

[6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-7,7,17,19,19-pentamethyl-20-(3-sulfopropyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-9-yl]methanesulfonate;N-ethyl-N-propan-2-ylpropan-2-amine (PubChem CID 173039319) has the molecular formula C43H63N5O11S2 and a molecular weight of 890.13 g/mol. Its IUPAC name is [6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-7,7,17,19,19-pentamethyl-20-(3-sulfopropyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-9-yl]methanesulfonate;N-ethyl-N-propan-2-ylpropan-2-amine.

Molecular Properties

• Compound Name: [6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-7,7,17,19,19-pentamethyl-20-(3-sulfopropyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-9-yl]methanesulfonate;N-ethyl-N-propan-2-ylpropan-2-amine
• PubChem CID: 173039319
• Molecular Formula: C43H63N5O11S2
• Molecular Weight: 890.13 g/mol
• Exact Mass: 889.40
• IUPAC Name: [6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-7,7,17,19,19-pentamethyl-20-(3-sulfopropyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-9-yl]methanesulfonate;N-ethyl-N-propan-2-ylpropan-2-amine
• SMILES: CC1CC(C)(C)N(CCCS(=O)(=O)O)c2cc3c(cc21)N=c1cc2c(cc1O3)=[N+](CCCC(=O)ON1C(=O)CCC1=O)C(C)(C)CC2CS(=O)(=O)[O-].CCN(C(C)C)C(C)C
• InChI: InChI=1S/C35H44N4O11S2.C8H19N/c1-21-18-34(2,3)38(12-7-13-51(43,44)45)27-16-29-25(14-23(21)27)36-26-15-24-22(20-52(46,47)48)19-35(4,5)37(28(24)17-30(26)49-29)11-6-8-33(42)50-39-31(40)9-10-32(39)41;1-6-9(7(2)3)8(4)5/h14-17,21-22H,6-13,18-20H2,1-5H3,(H-,43,44,45,46,47,48);7-8H,6H2,1-5H3
• InChIKey: MEULQUZOLPNNGA-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 206.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.13
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-7,7,17,19,19-pentamethyl-20-(3-sulfopropyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-9-yl]methanesulfonate;N-ethyl-N-propan-2-ylpropan-2-amine?

The IUPAC name of [6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-7,7,17,19,19-pentamethyl-20-(3-sulfopropyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-9-yl]methanesulfonate;N-ethyl-N-propan-2-ylpropan-2-amine (CID 173039319) is [6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-7,7,17,19,19-pentamethyl-20-(3-sulfopropyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-9-yl]methanesulfonate;N-ethyl-N-propan-2-ylpropan-2-amine.

What is the SMILES notation for [6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-7,7,17,19,19-pentamethyl-20-(3-sulfopropyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-9-yl]methanesulfonate;N-ethyl-N-propan-2-ylpropan-2-amine?

The canonical SMILES for [6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-7,7,17,19,19-pentamethyl-20-(3-sulfopropyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-9-yl]methanesulfonate;N-ethyl-N-propan-2-ylpropan-2-amine is CC1CC(C)(C)N(CCCS(=O)(=O)O)c2cc3c(cc21)N=c1cc2c(cc1O3)=[N+](CCCC(=O)ON1C(=O)CCC1=O)C(C)(C)CC2CS(=O)(=O)[O-].CCN(C(C)C)C(C)C.

What is the InChIKey of [6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-7,7,17,19,19-pentamethyl-20-(3-sulfopropyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-9-yl]methanesulfonate;N-ethyl-N-propan-2-ylpropan-2-amine?

The InChIKey is MEULQUZOLPNNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O11S2.C8H19N/c1-21-18-34(2,3)38(12-7-13-51(43,44)45)27-16-29-25(14-23(21)27)36-26-15-24-22(20-52(46,47)48)19-35(4,5)37(28(24)17-30(26)49-29)11-6-8-33(42)50-39-31(40)9-10-32(39)41;1-6-9(7(2)3)8(4)5/h14-17,21-22H,6-13,18-20H2,1-5H3,(H-,43,44,45,46,47,48);7-8H,6H2,1-5H3.

What are the key properties of [6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-7,7,17,19,19-pentamethyl-20-(3-sulfopropyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-9-yl]methanesulfonate;N-ethyl-N-propan-2-ylpropan-2-amine?

[6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-7,7,17,19,19-pentamethyl-20-(3-sulfopropyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-9-yl]methanesulfonate;N-ethyl-N-propan-2-ylpropan-2-amine has a molecular weight of 890.13 g/mol, XLogP of 4.93, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-7,7,17,19,19-pentamethyl-20-(3-sulfopropyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-9-yl]methanesulfonate;N-ethyl-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 173039319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).