[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane

C42H49N3O16S3 — CID 161033801

IUPAC[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane
SMILESC.C.CC(=O)ON1C(=O)CCC1=O.CN1c2cc3c(cc2C(CS(=O)(=O)[O-])=CC1(C)C)C(c1ccccc1C(=O)O)=c1cc2c(c(S(=O)(=O)O)c1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C34H34N2O12S3.C6H7NO4.2CH4/c1-33(2)14-18(16-49(39,40)41)22-11-24-27(13-26(22)35(33)5)48-30-25(28(24)20-9-7-8-10-21(20)32(37)38)12-23-19(17-50(42,43)44)15-34(3,4)36(6)29(23)31(30)51(45,46)47;1-4(8)11-7-5(9)2-3-6(7)10;;/h7-15H,16-17H2,1-6H3,(H3-,37,38,39,40,41,42,43,44,45,46,47);2-3H2,1H3;2*1H4
InChIKeyTZZDLHMMNWYGCV-UHFFFAOYSA-N
MW948.06 g/mol
LogP3.21
Rot. Bonds8

About [13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane

[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane (PubChem CID 161033801) has the molecular formula C42H49N3O16S3 and a molecular weight of 948.06 g/mol. Its IUPAC name is [13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane.

Molecular Properties

Compound Name[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane
PubChem CID161033801
Molecular FormulaC42H49N3O16S3
Molecular Weight948.06 g/mol
Exact Mass947.23
IUPAC Name[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane
SMILESC.C.CC(=O)ON1C(=O)CCC1=O.CN1c2cc3c(cc2C(CS(=O)(=O)[O-])=CC1(C)C)C(c1ccccc1C(=O)O)=c1cc2c(c(S(=O)(=O)O)c1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C34H34N2O12S3.C6H7NO4.2CH4/c1-33(2)14-18(16-49(39,40)41)22-11-24-27(13-26(22)35(33)5)48-30-25(28(24)20-9-7-8-10-21(20)32(37)38)12-23-19(17-50(42,43)44)15-34(3,4)36(6)29(23)31(30)51(45,46)47;1-4(8)11-7-5(9)2-3-6(7)10;;/h7-15H,16-17H2,1-6H3,(H3-,37,38,39,40,41,42,43,44,45,46,47);2-3H2,1H3;2*1H4
InChIKeyTZZDLHMMNWYGCV-UHFFFAOYSA-N
XLogP3.21
TPSA282.40 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.06
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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'}

Analyze [13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane?
The IUPAC name of [13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane (CID 161033801) is [13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane.
What is the SMILES notation for [13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane?
The canonical SMILES for [13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane is C.C.CC(=O)ON1C(=O)CCC1=O.CN1c2cc3c(cc2C(CS(=O)(=O)[O-])=CC1(C)C)C(c1ccccc1C(=O)O)=c1cc2c(c(S(=O)(=O)O)c1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)O.
What is the InChIKey of [13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane?
The InChIKey is TZZDLHMMNWYGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O12S3.C6H7NO4.2CH4/c1-33(2)14-18(16-49(39,40)41)22-11-24-27(13-26(22)35(33)5)48-30-25(28(24)20-9-7-8-10-21(20)32(37)38)12-23-19(17-50(42,43)44)15-34(3,4)36(6)29(23)31(30)51(45,46)47;1-4(8)11-7-5(9)2-3-6(7)10;;/h7-15H,16-17H2,1-6H3,(H3-,37,38,39,40,41,42,43,44,45,46,47);2-3H2,1H3;2*1H4.
What are the key properties of [13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane?
[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane has a molecular weight of 948.06 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-22-sulfo-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;(2,5-dioxopyrrolidin-1-yl) acetate;methane is sourced from PubChem (CID 161033801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).