sodium;[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-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;N-[5-(2,5-dioxopyrrol-1-yl)pentyl]acetamide

C45H49N4NaO12S2 — CID 159023725

IUPACsodium;[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-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;N-[5-(2,5-dioxopyrrol-1-yl)pentyl]acetamide
SMILESCC(=O)NCCCCCN1C(=O)C=CC1=O.CN1c2cc3c(cc2C(CS(=O)(=O)[O-])=CC1(C)C)C(c1ccccc1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C34H34N2O9S2.C11H16N2O3.Na/c1-33(2)15-19(17-46(39,40)41)23-11-25-29(13-27(23)35(33)5)45-30-14-28-24(20(18-47(42,43)44)16-34(3,4)36(28)6)12-26(30)31(25)21-9-7-8-10-22(21)32(37)38;1-9(14)12-7-3-2-4-8-13-10(15)5-6-11(13)16;/h7-16H,17-18H2,1-6H3,(H2-,37,38,39,40,41,42,43,44);5-6H,2-4,7-8H2,1H3,(H,12,14);/q;;+1/p-1
InChIKeyRBQNMSSJZXRTOY-UHFFFAOYSA-M
MW925.03 g/mol
LogP-0.04
Rot. Bonds12

About sodium;[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-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;N-[5-(2,5-dioxopyrrol-1-yl)pentyl]acetamide

sodium;[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-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;N-[5-(2,5-dioxopyrrol-1-yl)pentyl]acetamide (PubChem CID 159023725) has the molecular formula C45H49N4NaO12S2 and a molecular weight of 925.03 g/mol. Its IUPAC name is sodium;[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-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;N-[5-(2,5-dioxopyrrol-1-yl)pentyl]acetamide.

Molecular Properties

Compound Namesodium;[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-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;N-[5-(2,5-dioxopyrrol-1-yl)pentyl]acetamide
PubChem CID159023725
Molecular FormulaC45H49N4NaO12S2
Molecular Weight925.03 g/mol
Exact Mass924.27
IUPAC Namesodium;[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-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;N-[5-(2,5-dioxopyrrol-1-yl)pentyl]acetamide
SMILESCC(=O)NCCCCCN1C(=O)C=CC1=O.CN1c2cc3c(cc2C(CS(=O)(=O)[O-])=CC1(C)C)C(c1ccccc1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C34H34N2O9S2.C11H16N2O3.Na/c1-33(2)15-19(17-46(39,40)41)23-11-25-29(13-27(23)35(33)5)45-30-14-28-24(20(18-47(42,43)44)16-34(3,4)36(28)6)12-26(30)31(25)21-9-7-8-10-22(21)32(37)38;1-9(14)12-7-3-2-4-8-13-10(15)5-6-11(13)16;/h7-16H,17-18H2,1-6H3,(H2-,37,38,39,40,41,42,43,44);5-6H,2-4,7-8H2,1H3,(H,12,14);/q;;+1/p-1
InChIKeyRBQNMSSJZXRTOY-UHFFFAOYSA-M
XLogP-0.04
TPSA233.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.03
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 sodium;[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-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;N-[5-(2,5-dioxopyrrol-1-yl)pentyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-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;N-[5-(2,5-dioxopyrrol-1-yl)pentyl]acetamide?
The IUPAC name of sodium;[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-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;N-[5-(2,5-dioxopyrrol-1-yl)pentyl]acetamide (CID 159023725) is sodium;[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-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;N-[5-(2,5-dioxopyrrol-1-yl)pentyl]acetamide.
What is the SMILES notation for sodium;[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-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;N-[5-(2,5-dioxopyrrol-1-yl)pentyl]acetamide?
The canonical SMILES for sodium;[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-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;N-[5-(2,5-dioxopyrrol-1-yl)pentyl]acetamide is CC(=O)NCCCCCN1C(=O)C=CC1=O.CN1c2cc3c(cc2C(CS(=O)(=O)[O-])=CC1(C)C)C(c1ccccc1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium;[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-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;N-[5-(2,5-dioxopyrrol-1-yl)pentyl]acetamide?
The InChIKey is RBQNMSSJZXRTOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H34N2O9S2.C11H16N2O3.Na/c1-33(2)15-19(17-46(39,40)41)23-11-25-29(13-27(23)35(33)5)45-30-14-28-24(20(18-47(42,43)44)16-34(3,4)36(28)6)12-26(30)31(25)21-9-7-8-10-22(21)32(37)38;1-9(14)12-7-3-2-4-8-13-10(15)5-6-11(13)16;/h7-16H,17-18H2,1-6H3,(H2-,37,38,39,40,41,42,43,44);5-6H,2-4,7-8H2,1H3,(H,12,14);/q;;+1/p-1.
What are the key properties of sodium;[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-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;N-[5-(2,5-dioxopyrrol-1-yl)pentyl]acetamide?
sodium;[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-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;N-[5-(2,5-dioxopyrrol-1-yl)pentyl]acetamide has a molecular weight of 925.03 g/mol, XLogP of -0.04, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-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;N-[5-(2,5-dioxopyrrol-1-yl)pentyl]acetamide is sourced from PubChem (CID 159023725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).