(2Z)-2-[[3-(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-dodecyl-3,3-dimethylindole-4-carboxylic acid

C51H73N2O6+ — CID 102170463

IUPAC(2Z)-2-[[3-(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-dodecyl-3,3-dimethylindole-4-carboxylic acid
SMILESCCCCCCCCCCCCN1/C(=C\C2=C(O)C(C3=[N+](CCCCCCCCCCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2c(C(=O)O)cccc21
InChIInChI=1S/C51H72N2O6/c1-7-9-11-13-15-17-19-21-23-25-32-52-41-29-27-28-37(49(58)59)44(41)51(5,6)42(52)35-38-45(54)43(46(38)55)47-50(3,4)39-34-36(48(56)57)30-31-40(39)53(47)33-26-24-22-20-18-16-14-12-10-8-2/h27-31,34-35,43H,7-26,32-33H2,1-6H3,(H2-,54,55,56,57,58,59)/p+1/b42-35-
InChIKeyTZIUHQODJIWFPC-LLRJKHIDSA-O
MW810.15 g/mol
LogP12.99
Rot. Bonds26

About (2Z)-2-[[3-(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-dodecyl-3,3-dimethylindole-4-carboxylic acid

(2Z)-2-[[3-(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-dodecyl-3,3-dimethylindole-4-carboxylic acid (PubChem CID 102170463) has the molecular formula C51H73N2O6+ and a molecular weight of 810.15 g/mol. Its IUPAC name is (2Z)-2-[[3-(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-dodecyl-3,3-dimethylindole-4-carboxylic acid.

Molecular Properties

Compound Name(2Z)-2-[[3-(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-dodecyl-3,3-dimethylindole-4-carboxylic acid
PubChem CID102170463
Molecular FormulaC51H73N2O6+
Molecular Weight810.15 g/mol
Exact Mass809.55
IUPAC Name(2Z)-2-[[3-(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-dodecyl-3,3-dimethylindole-4-carboxylic acid
SMILESCCCCCCCCCCCCN1/C(=C\C2=C(O)C(C3=[N+](CCCCCCCCCCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2c(C(=O)O)cccc21
InChIInChI=1S/C51H72N2O6/c1-7-9-11-13-15-17-19-21-23-25-32-52-41-29-27-28-37(49(58)59)44(41)51(5,6)42(52)35-38-45(54)43(46(38)55)47-50(3,4)39-34-36(48(56)57)30-31-40(39)53(47)33-26-24-22-20-18-16-14-12-10-8-2/h27-31,34-35,43H,7-26,32-33H2,1-6H3,(H2-,54,55,56,57,58,59)/p+1/b42-35-
InChIKeyTZIUHQODJIWFPC-LLRJKHIDSA-O
XLogP12.99
TPSA118.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.15
LogP ≤ 512.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z)-2-[[3-(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-dodecyl-3,3-dimethylindole-4-carboxylic acid with MolForge

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Related Compounds

2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 76666854
1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 58526611
(4E)-4-[[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[5-carboxy-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 177385345
(5Z)-5-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1-dimethyl-3-octylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
CID 59687361
1-butyl-2-[2-(10-butylphenoxazin-3-yl)ethenyl]-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 122209465
2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 89433116
4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 123555043
4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-carbonyl]amino]butanoic acid
CID 154039014
4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 102231933
2-[(1-dodecyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(3-dodecyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 123253765
(2E)-2-[[(3Z)-2-hydroxy-3-[[5-methoxycarbonyl-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indol-1-ium-2-yl]methylidene]-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1-(4,4,4-trifluorobutyl)indole-5-carboxylic acid
CID 177402524
3-[1-hexyl-2-[[3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4,5-dioxocyclopenten-1-yl]methylidene]-3,3-dimethylindol-5-yl]propanoic acid
CID 153294110

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-dodecyl-3,3-dimethylindole-4-carboxylic acid?
The IUPAC name of (2Z)-2-[[3-(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-dodecyl-3,3-dimethylindole-4-carboxylic acid (CID 102170463) is (2Z)-2-[[3-(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-dodecyl-3,3-dimethylindole-4-carboxylic acid.
What is the SMILES notation for (2Z)-2-[[3-(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-dodecyl-3,3-dimethylindole-4-carboxylic acid?
The canonical SMILES for (2Z)-2-[[3-(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-dodecyl-3,3-dimethylindole-4-carboxylic acid is CCCCCCCCCCCCN1/C(=C\C2=C(O)C(C3=[N+](CCCCCCCCCCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2c(C(=O)O)cccc21.
What is the InChIKey of (2Z)-2-[[3-(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-dodecyl-3,3-dimethylindole-4-carboxylic acid?
The InChIKey is TZIUHQODJIWFPC-LLRJKHIDSA-O. The full InChI is InChI=1S/C51H72N2O6/c1-7-9-11-13-15-17-19-21-23-25-32-52-41-29-27-28-37(49(58)59)44(41)51(5,6)42(52)35-38-45(54)43(46(38)55)47-50(3,4)39-34-36(48(56)57)30-31-40(39)53(47)33-26-24-22-20-18-16-14-12-10-8-2/h27-31,34-35,43H,7-26,32-33H2,1-6H3,(H2-,54,55,56,57,58,59)/p+1/b42-35-.
What are the key properties of (2Z)-2-[[3-(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-dodecyl-3,3-dimethylindole-4-carboxylic acid?
(2Z)-2-[[3-(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-dodecyl-3,3-dimethylindole-4-carboxylic acid has a molecular weight of 810.15 g/mol, XLogP of 12.99, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1-dodecyl-3,3-dimethylindole-4-carboxylic acid is sourced from PubChem (CID 102170463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).