2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate

C46H58N6O12S2 — CID 25183995

IUPAC2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate
SMILESC[N+]1=C(/C=C2\C(=O)C(/C=C3/N(CCCC[N+](C)(C)C)c4ccccc4C3(C)C)=C2NC(CS(=O)(=O)[O-])C(=O)NCCCCC(=O)ON2C(=O)CCC2=O)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C46H58N6O12S2/c1-45(2)32-15-9-10-16-36(32)50(23-13-14-24-52(6,7)8)38(45)27-31-42(30(43(31)56)26-37-46(3,4)33-25-29(66(61,62)63)18-19-35(33)49(37)5)48-34(28-65(58,59)60)44(57)47-22-12-11-17-41(55)64-51-39(53)20-21-40(51)54/h9-10,15-16,18-19,25-27,34H,11-14,17,20-24,28H2,1-8H3,(H2-2,47,48,56,57,58,59,60,61,62,63)
InChIKeyQYUPDEVMJCVKSW-UHFFFAOYSA-N
MW951.13 g/mol
LogP2.93
Rot. Bonds19

About 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate

2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate (PubChem CID 25183995) has the molecular formula C46H58N6O12S2 and a molecular weight of 951.13 g/mol. Its IUPAC name is 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate.

Molecular Properties

Compound Name2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate
PubChem CID25183995
Molecular FormulaC46H58N6O12S2
Molecular Weight951.13 g/mol
Exact Mass950.36
IUPAC Name2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate
SMILESC[N+]1=C(/C=C2\C(=O)C(/C=C3/N(CCCC[N+](C)(C)C)c4ccccc4C3(C)C)=C2NC(CS(=O)(=O)[O-])C(=O)NCCCCC(=O)ON2C(=O)CCC2=O)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C46H58N6O12S2/c1-45(2)32-15-9-10-16-36(32)50(23-13-14-24-52(6,7)8)38(45)27-31-42(30(43(31)56)26-37-46(3,4)33-25-29(66(61,62)63)18-19-35(33)49(37)5)48-34(28-65(58,59)60)44(57)47-22-12-11-17-41(55)64-51-39(53)20-21-40(51)54/h9-10,15-16,18-19,25-27,34H,11-14,17,20-24,28H2,1-8H3,(H2-2,47,48,56,57,58,59,60,61,62,63)
InChIKeyQYUPDEVMJCVKSW-UHFFFAOYSA-N
XLogP2.93
TPSA242.53 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.13
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate?
The IUPAC name of 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate (CID 25183995) is 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate.
What is the SMILES notation for 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate?
The canonical SMILES for 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate is C[N+]1=C(/C=C2\C(=O)C(/C=C3/N(CCCC[N+](C)(C)C)c4ccccc4C3(C)C)=C2NC(CS(=O)(=O)[O-])C(=O)NCCCCC(=O)ON2C(=O)CCC2=O)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.
What is the InChIKey of 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate?
The InChIKey is QYUPDEVMJCVKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N6O12S2/c1-45(2)32-15-9-10-16-36(32)50(23-13-14-24-52(6,7)8)38(45)27-31-42(30(43(31)56)26-37-46(3,4)33-25-29(66(61,62)63)18-19-35(33)49(37)5)48-34(28-65(58,59)60)44(57)47-22-12-11-17-41(55)64-51-39(53)20-21-40(51)54/h9-10,15-16,18-19,25-27,34H,11-14,17,20-24,28H2,1-8H3,(H2-2,47,48,56,57,58,59,60,61,62,63).
What are the key properties of 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate?
2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate has a molecular weight of 951.13 g/mol, XLogP of 2.93, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-[[1-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-1-oxo-3-sulfonatopropan-2-yl]amino]-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 25183995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).