2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonate;sulfur trioxide

C43H51N3O10S2 — CID 161003992

IUPAC2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonate;sulfur trioxide
SMILESCCN1/C(=C\C=C\C2=[N+](CCCCCC(=O)CCCNC(=O)c3cccc(OCC=O)c3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21.O=S(=O)=O
InChIInChI=1S/C43H51N3O7S.O3S/c1-6-45-37-20-10-9-19-35(37)42(2,3)39(45)21-13-22-40-43(4,5)36-30-34(54(50,51)52)23-24-38(36)46(40)26-11-7-8-16-32(48)17-14-25-44-41(49)31-15-12-18-33(29-31)53-28-27-47;1-4(2)3/h9-10,12-13,15,18-24,27,29-30H,6-8,11,14,16-17,25-26,28H2,1-5H3,(H-,44,49,50,51,52);
InChIKeyZIRXHPSNZKNRLP-UHFFFAOYSA-N
MW834.03 g/mol
LogP6.14
Rot. Bonds18

About 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonate;sulfur trioxide

2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonate;sulfur trioxide (PubChem CID 161003992) has the molecular formula C43H51N3O10S2 and a molecular weight of 834.03 g/mol. Its IUPAC name is 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonate;sulfur trioxide.

Molecular Properties

Compound Name2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonate;sulfur trioxide
PubChem CID161003992
Molecular FormulaC43H51N3O10S2
Molecular Weight834.03 g/mol
Exact Mass833.30
IUPAC Name2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonate;sulfur trioxide
SMILESCCN1/C(=C\C=C\C2=[N+](CCCCCC(=O)CCCNC(=O)c3cccc(OCC=O)c3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21.O=S(=O)=O
InChIInChI=1S/C43H51N3O7S.O3S/c1-6-45-37-20-10-9-19-35(37)42(2,3)39(45)21-13-22-40-43(4,5)36-30-34(54(50,51)52)23-24-38(36)46(40)26-11-7-8-16-32(48)17-14-25-44-41(49)31-15-12-18-33(29-31)53-28-27-47;1-4(2)3/h9-10,12-13,15,18-24,27,29-30H,6-8,11,14,16-17,25-26,28H2,1-5H3,(H-,44,49,50,51,52);
InChIKeyZIRXHPSNZKNRLP-UHFFFAOYSA-N
XLogP6.14
TPSA187.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.03
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonate;sulfur trioxide?
The IUPAC name of 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonate;sulfur trioxide (CID 161003992) is 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonate;sulfur trioxide.
What is the SMILES notation for 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonate;sulfur trioxide?
The canonical SMILES for 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonate;sulfur trioxide is CCN1/C(=C\C=C\C2=[N+](CCCCCC(=O)CCCNC(=O)c3cccc(OCC=O)c3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2ccccc21.O=S(=O)=O.
What is the InChIKey of 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonate;sulfur trioxide?
The InChIKey is ZIRXHPSNZKNRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N3O7S.O3S/c1-6-45-37-20-10-9-19-35(37)42(2,3)39(45)21-13-22-40-43(4,5)36-30-34(54(50,51)52)23-24-38(36)46(40)26-11-7-8-16-32(48)17-14-25-44-41(49)31-15-12-18-33(29-31)53-28-27-47;1-4(2)3/h9-10,12-13,15,18-24,27,29-30H,6-8,11,14,16-17,25-26,28H2,1-5H3,(H-,44,49,50,51,52);.
What are the key properties of 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonate;sulfur trioxide?
2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonate;sulfur trioxide has a molecular weight of 834.03 g/mol, XLogP of 6.14, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3Z)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-1-[6-oxo-9-[[3-(2-oxoethoxy)benzoyl]amino]nonyl]indol-1-ium-5-sulfonate;sulfur trioxide is sourced from PubChem (CID 161003992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).