2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate

C34H41N3O5S — CID 59523304

IUPAC2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-oxido-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)=C2[O-])C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C34H41N3O5S/c1-33(2)25-13-9-10-14-28(25)36(17-11-12-18-37(6,7)8)30(33)21-24-31(38)23(32(24)39)20-29-34(3,4)26-19-22(43(40,41)42)15-16-27(26)35(29)5/h9-10,13-16,19-21H,11-12,17-18H2,1-8H3
InChIKeyBVSFAZMNAPZPID-UHFFFAOYSA-N
MW603.79 g/mol
LogP3.89
Rot. Bonds8

About 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-oxido-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-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate (PubChem CID 59523304) has the molecular formula C34H41N3O5S and a molecular weight of 603.79 g/mol. Its IUPAC name is 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-oxido-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-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate
PubChem CID59523304
Molecular FormulaC34H41N3O5S
Molecular Weight603.79 g/mol
Exact Mass603.28
IUPAC Name2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-oxido-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)=C2[O-])C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIInChI=1S/C34H41N3O5S/c1-33(2)25-13-9-10-14-28(25)36(17-11-12-18-37(6,7)8)30(33)21-24-31(38)23(32(24)39)20-29-34(3,4)26-19-22(43(40,41)42)15-16-27(26)35(29)5/h9-10,13-16,19-21H,11-12,17-18H2,1-8H3
InChIKeyBVSFAZMNAPZPID-UHFFFAOYSA-N
XLogP3.89
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.79
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_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-oxido-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-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate (CID 59523304) is 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-oxido-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-oxido-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-oxido-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)=C2[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-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate?
The InChIKey is BVSFAZMNAPZPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5S/c1-33(2)25-13-9-10-14-28(25)36(17-11-12-18-37(6,7)8)30(33)21-24-31(38)23(32(24)39)20-29-34(3,4)26-19-22(43(40,41)42)15-16-27(26)35(29)5/h9-10,13-16,19-21H,11-12,17-18H2,1-8H3.
What are the key properties of 2-[(Z)-[3-[(E)-[3,3-dimethyl-1-[4-(trimethylazaniumyl)butyl]indol-2-ylidene]methyl]-2-oxido-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-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate has a molecular weight of 603.79 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3,3-trimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 59523304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).