3-[2-[5-[6-carboxy-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indol-1-yl]propane-1-sulfonate;sulfur trioxide

C38H48N2O19S5 — CID 158415720

IUPAC3-[2-[5-[6-carboxy-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indol-1-yl]propane-1-sulfonate;sulfur trioxide
SMILESCC1(C)C(C=CC=CC=C2N(CCCS(=O)(=O)[O-])c3ccccc3C2(C)CCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2cc(C(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c21.O=S(=O)=O
InChIInChI=1S/C38H48N2O16S4.O3S/c1-37(2)32(40(19-11-23-59(50,51)52)31-26-27(35(41)42)25-28(34(31)37)36(43)56-20-12-24-60(53,54)55)15-5-4-6-16-33-38(3,17-9-21-57(44,45)46)29-13-7-8-14-30(29)39(33)18-10-22-58(47,48)49;1-4(2)3/h4-8,13-16,25-26H,9-12,17-24H2,1-3H3,(H4-,41,42,44,45,46,47,48,49,50,51,52,53,54,55);
InChIKeyVHMOUCGFHLWNHI-UHFFFAOYSA-N
MW997.13 g/mol
LogP2.85
Rot. Bonds21

About 3-[2-[5-[6-carboxy-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indol-1-yl]propane-1-sulfonate;sulfur trioxide

3-[2-[5-[6-carboxy-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indol-1-yl]propane-1-sulfonate;sulfur trioxide (PubChem CID 158415720) has the molecular formula C38H48N2O19S5 and a molecular weight of 997.13 g/mol. Its IUPAC name is 3-[2-[5-[6-carboxy-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indol-1-yl]propane-1-sulfonate;sulfur trioxide.

Molecular Properties

Compound Name3-[2-[5-[6-carboxy-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indol-1-yl]propane-1-sulfonate;sulfur trioxide
PubChem CID158415720
Molecular FormulaC38H48N2O19S5
Molecular Weight997.13 g/mol
Exact Mass996.15
IUPAC Name3-[2-[5-[6-carboxy-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indol-1-yl]propane-1-sulfonate;sulfur trioxide
SMILESCC1(C)C(C=CC=CC=C2N(CCCS(=O)(=O)[O-])c3ccccc3C2(C)CCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2cc(C(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c21.O=S(=O)=O
InChIInChI=1S/C38H48N2O16S4.O3S/c1-37(2)32(40(19-11-23-59(50,51)52)31-26-27(35(41)42)25-28(34(31)37)36(43)56-20-12-24-60(53,54)55)15-5-4-6-16-33-38(3,17-9-21-57(44,45)46)29-13-7-8-14-30(29)39(33)18-10-22-58(47,48)49;1-4(2)3/h4-8,13-16,25-26H,9-12,17-24H2,1-3H3,(H4-,41,42,44,45,46,47,48,49,50,51,52,53,54,55);
InChIKeyVHMOUCGFHLWNHI-UHFFFAOYSA-N
XLogP2.85
TPSA341.37 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.13
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid
CID 129313717
4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate
CID 172762435
3-[2-[(E,3E)-3-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-4,6-bis(propoxycarbonyl)indol-1-ium-1-yl]propane-1-sulfonate
CID 140576800
2-[(1E,3E,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)-4,6-bis[3-(trioxidanylsulfanyl)propoxycarbonyl]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
CID 170520260
(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indole-4-carboxylic acid
CID 56848963
3-[(2E)-2-[(E)-3-[3,3-dimethyl-4,6-bis(propoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-4,6-bis(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid
CID 129303809
4-[2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butanoic acid
CID 54055848
3-[4,6-di(butanoyl)-2-[(1E,3E,5E)-5-[4-carboxy-3,3-dimethyl-6-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;bis(sulfur trioxide)
CID 160681117
3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 59088417
3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 76662166
3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-formyloxy-3-methyl-3-(sulfomethyl)indol-1-yl]propane-1-sulfonate
CID 171765052
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[6-carboxy-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indol-1-yl]propane-1-sulfonate;sulfur trioxide?
The IUPAC name of 3-[2-[5-[6-carboxy-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indol-1-yl]propane-1-sulfonate;sulfur trioxide (CID 158415720) is 3-[2-[5-[6-carboxy-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indol-1-yl]propane-1-sulfonate;sulfur trioxide.
What is the SMILES notation for 3-[2-[5-[6-carboxy-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indol-1-yl]propane-1-sulfonate;sulfur trioxide?
The canonical SMILES for 3-[2-[5-[6-carboxy-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indol-1-yl]propane-1-sulfonate;sulfur trioxide is CC1(C)C(C=CC=CC=C2N(CCCS(=O)(=O)[O-])c3ccccc3C2(C)CCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2cc(C(=O)O)cc(C(=O)OCCCS(=O)(=O)O)c21.O=S(=O)=O.
What is the InChIKey of 3-[2-[5-[6-carboxy-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indol-1-yl]propane-1-sulfonate;sulfur trioxide?
The InChIKey is VHMOUCGFHLWNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O16S4.O3S/c1-37(2)32(40(19-11-23-59(50,51)52)31-26-27(35(41)42)25-28(34(31)37)36(43)56-20-12-24-60(53,54)55)15-5-4-6-16-33-38(3,17-9-21-57(44,45)46)29-13-7-8-14-30(29)39(33)18-10-22-58(47,48)49;1-4(2)3/h4-8,13-16,25-26H,9-12,17-24H2,1-3H3,(H4-,41,42,44,45,46,47,48,49,50,51,52,53,54,55);.
What are the key properties of 3-[2-[5-[6-carboxy-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indol-1-yl]propane-1-sulfonate;sulfur trioxide?
3-[2-[5-[6-carboxy-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indol-1-yl]propane-1-sulfonate;sulfur trioxide has a molecular weight of 997.13 g/mol, XLogP of 2.85, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[6-carboxy-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indol-1-yl]propane-1-sulfonate;sulfur trioxide is sourced from PubChem (CID 158415720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).