sodium 3-[[2-tert-butyl-4-[(1E,3E)-4-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate

C47H59N2NaO12S2 — CID 25017400

IUPACsodium 3-[[2-tert-butyl-4-[(1E,3E)-4-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate
SMILESCCCCCCN(CCCCCC)c1ccc2c3c(c(=O)oc2c1)C(=O)C(/C=C/C=C/c1cc(C(C)(C)C)oc2cc(=[N+](CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])ccc1-2)C(=O)O3.[Na+]
InChIInChI=1S/C47H60N2O12S2.Na/c1-6-8-10-14-24-48(25-15-11-9-7-2)35-21-23-37-40(32-35)60-46(52)42-43(50)38(45(51)61-44(37)42)19-13-12-18-33-30-41(47(3,4)5)59-39-31-34(20-22-36(33)39)49(26-16-28-62(53,54)55)27-17-29-63(56,57)58;/h12-13,18-23,30-32,38H,6-11,14-17,24-29H2,1-5H3,(H-,53,54,55,56,57,58);/q;+1/p-1/b18-12+,19-13+;
InChIKeyXVJXOSWGDSUKFM-VIWUVAGBSA-M
MW931.11 g/mol
LogP4.39
Rot. Bonds22

About sodium 3-[[2-tert-butyl-4-[(1E,3E)-4-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate

sodium 3-[[2-tert-butyl-4-[(1E,3E)-4-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate (PubChem CID 25017400) has the molecular formula C47H59N2NaO12S2 and a molecular weight of 931.11 g/mol. Its IUPAC name is sodium 3-[[2-tert-butyl-4-[(1E,3E)-4-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[[2-tert-butyl-4-[(1E,3E)-4-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate
PubChem CID25017400
Molecular FormulaC47H59N2NaO12S2
Molecular Weight931.11 g/mol
Exact Mass930.34
IUPAC Namesodium 3-[[2-tert-butyl-4-[(1E,3E)-4-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate
SMILESCCCCCCN(CCCCCC)c1ccc2c3c(c(=O)oc2c1)C(=O)C(/C=C/C=C/c1cc(C(C)(C)C)oc2cc(=[N+](CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])ccc1-2)C(=O)O3.[Na+]
InChIInChI=1S/C47H60N2O12S2.Na/c1-6-8-10-14-24-48(25-15-11-9-7-2)35-21-23-37-40(32-35)60-46(52)42-43(50)38(45(51)61-44(37)42)19-13-12-18-33-30-41(47(3,4)5)59-39-31-34(20-22-36(33)39)49(26-16-28-62(53,54)55)27-17-29-63(56,57)58;/h12-13,18-23,30-32,38H,6-11,14-17,24-29H2,1-5H3,(H-,53,54,55,56,57,58);/q;+1/p-1/b18-12+,19-13+;
InChIKeyXVJXOSWGDSUKFM-VIWUVAGBSA-M
XLogP4.39
TPSA207.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.11
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze sodium 3-[[2-tert-butyl-4-[(1E,3E)-4-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

[2-tert-butyl-4-[(1E,3E)-4-[7-(dihexylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-bis(3-sulfopropyl)azanium
CID 25017403
2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate
CID 20760987
5-[2-[(E)-2-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]pentanoic acid
CID 25017915
2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 140926838
sodium;[4-(4-anilinobuta-1,3-dienyl)-2-tert-butylchromen-7-ylidene]-bis(3-sulfopropyl)azanium;hydride
CID 173115190
[2-tert-butyl-4-[2-[7-[5-carboxypentyl(ethyl)amino]-2-oxochromen-3-yl]ethenyl]chromen-7-ylidene]-ethyl-sulfoazanium
CID 173054466
[7-tert-butyl-4-[(1E,3E)-4-[7-(diethylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-2-ylidene]-diethylazanium tetrafluoroborate
CID 25029329
2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 154627238
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 58729531
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799
[10-(dioctylamino)-6-oxochromeno[4,3-b]chromen-3-ylidene]-dimethylazanium
CID 123138139
(2E)-2-[(2E,4E)-5-[2-tert-butyl-7-[ethyl-[(4-nitrophenyl)methyl]azaniumylidene]chromen-4-yl]penta-2,4-dienylidene]-3-methyl-3-propyl-1-(3-sulfonatopropyl)indole-5-sulfonate
CID 140575142

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[2-tert-butyl-4-[(1E,3E)-4-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of sodium 3-[[2-tert-butyl-4-[(1E,3E)-4-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate (CID 25017400) is sodium 3-[[2-tert-butyl-4-[(1E,3E)-4-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[[2-tert-butyl-4-[(1E,3E)-4-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for sodium 3-[[2-tert-butyl-4-[(1E,3E)-4-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate is CCCCCCN(CCCCCC)c1ccc2c3c(c(=O)oc2c1)C(=O)C(/C=C/C=C/c1cc(C(C)(C)C)oc2cc(=[N+](CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])ccc1-2)C(=O)O3.[Na+].
What is the InChIKey of sodium 3-[[2-tert-butyl-4-[(1E,3E)-4-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate?
The InChIKey is XVJXOSWGDSUKFM-VIWUVAGBSA-M. The full InChI is InChI=1S/C47H60N2O12S2.Na/c1-6-8-10-14-24-48(25-15-11-9-7-2)35-21-23-37-40(32-35)60-46(52)42-43(50)38(45(51)61-44(37)42)19-13-12-18-33-30-41(47(3,4)5)59-39-31-34(20-22-36(33)39)49(26-16-28-62(53,54)55)27-17-29-63(56,57)58;/h12-13,18-23,30-32,38H,6-11,14-17,24-29H2,1-5H3,(H-,53,54,55,56,57,58);/q;+1/p-1/b18-12+,19-13+;.
What are the key properties of sodium 3-[[2-tert-butyl-4-[(1E,3E)-4-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate?
sodium 3-[[2-tert-butyl-4-[(1E,3E)-4-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate has a molecular weight of 931.11 g/mol, XLogP of 4.39, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[2-tert-butyl-4-[(1E,3E)-4-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 25017400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).