disodium;10-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-9-methyl-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-7-sulfonate

C39H46N2Na2O11S3 — CID 173040807

IUPACdisodium;10-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-9-methyl-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-7-sulfonate
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2\N3CCCc4ccc(S(=O)(=O)[O-])c(c43)C2(C)CCCCCC(=O)O)=CN2CCc3ccc(S(=O)(=O)[O-])c1c32.[Na+].[Na+]
InChIInChI=1S/C39H48N2O11S3.2Na/c1-38(21-9-10-25-53(44,45)46)29(26-40-24-20-28-17-19-30(54(47,48)49)34(38)36(28)40)13-5-3-6-14-32-39(2,22-8-4-7-15-33(42)43)35-31(55(50,51)52)18-16-27-12-11-23-41(32)37(27)35;;/h3,5-6,13-14,16-19,26H,4,7-12,15,20-25H2,1-2H3,(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2/b6-3+,13-5+,32-14-;;
InChIKeyOHDZSXFUZNVSKN-SRQCKRKTSA-L
MW860.98 g/mol
LogP-0.17
Rot. Bonds16

About disodium;10-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-9-methyl-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-7-sulfonate

disodium;10-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-9-methyl-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-7-sulfonate (PubChem CID 173040807) has the molecular formula C39H46N2Na2O11S3 and a molecular weight of 860.98 g/mol. Its IUPAC name is disodium;10-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-9-methyl-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-7-sulfonate.

Molecular Properties

Compound Namedisodium;10-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-9-methyl-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-7-sulfonate
PubChem CID173040807
Molecular FormulaC39H46N2Na2O11S3
Molecular Weight860.98 g/mol
Exact Mass860.21
IUPAC Namedisodium;10-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-9-methyl-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-7-sulfonate
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2\N3CCCc4ccc(S(=O)(=O)[O-])c(c43)C2(C)CCCCCC(=O)O)=CN2CCc3ccc(S(=O)(=O)[O-])c1c32.[Na+].[Na+]
InChIInChI=1S/C39H48N2O11S3.2Na/c1-38(21-9-10-25-53(44,45)46)29(26-40-24-20-28-17-19-30(54(47,48)49)34(38)36(28)40)13-5-3-6-14-32-39(2,22-8-4-7-15-33(42)43)35-31(55(50,51)52)18-16-27-12-11-23-41(32)37(27)35;;/h3,5-6,13-14,16-19,26H,4,7-12,15,20-25H2,1-2H3,(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2/b6-3+,13-5+,32-14-;;
InChIKeyOHDZSXFUZNVSKN-SRQCKRKTSA-L
XLogP-0.17
TPSA212.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.98
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;10-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-9-methyl-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-7-sulfonate with MolForge

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Related Compounds

6-[3-methyl-2-[5-[9-methyl-7-sulfo-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-10-yl]penta-2,4-dienylidene]-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl]hexanoic acid
CID 75628149
6-[3-methyl-2-[(1E,3E,5E)-5-[3-methyl-5-sulfo-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-3-yl]hexanoic acid
CID 88955430
disodium;2-[3-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate
CID 76691162
2-[3-[3-[9-[2-(6-chlorohexoxy)ethoxy]-6-oxononyl]-3-methyl-5-sulfo-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]prop-2-enylidene]-3-methyl-3-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate
CID 76691163
2-[(1E,3E,5E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene-5-sulfonate
CID 58165759
(2,5-dioxopyrrolidin-1-yl) 6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexanoate
CID 87244762
3-[6-[10-[(1E,3E,5E)-5-(3,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene)penta-1,3-dienyl]-9-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-yl]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile chloride
CID 51349122
2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,6-diiodo-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-5-sulfonate
CID 140655693
6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 73223990
6-[2-[(1E,3E,5E,7E)-7-[1-ethyl-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-hydroxy-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 135161628
trisodium;(2E)-2-[(2E)-2-[2-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenoxy]-3-[(E)-2-[3-methyl-5-sulfonato-3-(4-sulfonatobutyl)-1-azoniatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-3-(4-sulfonatobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-sulfonate
CID 173040788
trisodium;(2E)-1-(5-carboxypentyl)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate
CID 169424194

Frequently Asked Questions

What is the IUPAC name of disodium;10-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-9-methyl-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-7-sulfonate?
The IUPAC name of disodium;10-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-9-methyl-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-7-sulfonate (CID 173040807) is disodium;10-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-9-methyl-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-7-sulfonate.
What is the SMILES notation for disodium;10-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-9-methyl-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-7-sulfonate?
The canonical SMILES for disodium;10-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-9-methyl-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-7-sulfonate is CC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2\N3CCCc4ccc(S(=O)(=O)[O-])c(c43)C2(C)CCCCCC(=O)O)=CN2CCc3ccc(S(=O)(=O)[O-])c1c32.[Na+].[Na+].
What is the InChIKey of disodium;10-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-9-methyl-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-7-sulfonate?
The InChIKey is OHDZSXFUZNVSKN-SRQCKRKTSA-L. The full InChI is InChI=1S/C39H48N2O11S3.2Na/c1-38(21-9-10-25-53(44,45)46)29(26-40-24-20-28-17-19-30(54(47,48)49)34(38)36(28)40)13-5-3-6-14-32-39(2,22-8-4-7-15-33(42)43)35-31(55(50,51)52)18-16-27-12-11-23-41(32)37(27)35;;/h3,5-6,13-14,16-19,26H,4,7-12,15,20-25H2,1-2H3,(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2/b6-3+,13-5+,32-14-;;.
What are the key properties of disodium;10-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-9-methyl-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-7-sulfonate?
disodium;10-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-9-methyl-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-7-sulfonate has a molecular weight of 860.98 g/mol, XLogP of -0.17, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;10-[(1E,3E,5Z)-5-[3-(5-carboxypentyl)-3-methyl-5-sulfonato-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidene]penta-1,3-dienyl]-9-methyl-9-(4-sulfobutyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-7-sulfonate is sourced from PubChem (CID 173040807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).