2-[(1E,3E,5E)-5-[1-[5-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate

C45H60N4O12S3 — CID 146680157

IUPAC2-[(1E,3E,5E)-5-[1-[5-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCCC(=O)NCCCNC(=O)OC3CC/C=C\CCC3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21
InChIInChI=1S/C45H60N4O12S3/c1-44(2)36-31-34(63(55,56)57)22-24-38(36)48(28-14-13-21-42(50)46-26-15-27-47-43(51)61-33-17-9-6-5-7-10-18-33)40(44)19-11-8-12-20-41-45(3,4)37-32-35(64(58,59)60)23-25-39(37)49(41)29-16-30-62(52,53)54/h5-6,8,11-12,19-20,22-25,31-33H,7,9-10,13-18,21,26-30H2,1-4H3,(H4-,46,47,50,51,52,53,54,55,56,57,58,59,60)/b6-5-
InChIKeyWKBVIHVKPPHXQJ-WAYWQWQTSA-N
MW945.19 g/mol
LogP6.58
Rot. Bonds19

About 2-[(1E,3E,5E)-5-[1-[5-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate

2-[(1E,3E,5E)-5-[1-[5-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate (PubChem CID 146680157) has the molecular formula C45H60N4O12S3 and a molecular weight of 945.19 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-[1-[5-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate.

Molecular Properties

Compound Name2-[(1E,3E,5E)-5-[1-[5-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
PubChem CID146680157
Molecular FormulaC45H60N4O12S3
Molecular Weight945.19 g/mol
Exact Mass944.34
IUPAC Name2-[(1E,3E,5E)-5-[1-[5-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCCC(=O)NCCCNC(=O)OC3CC/C=C\CCC3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21
InChIInChI=1S/C45H60N4O12S3/c1-44(2)36-31-34(63(55,56)57)22-24-38(36)48(28-14-13-21-42(50)46-26-15-27-47-43(51)61-33-17-9-6-5-7-10-18-33)40(44)19-11-8-12-20-41-45(3,4)37-32-35(64(58,59)60)23-25-39(37)49(41)29-16-30-62(52,53)54/h5-6,8,11-12,19-20,22-25,31-33H,7,9-10,13-18,21,26-30H2,1-4H3,(H4-,46,47,50,51,52,53,54,55,56,57,58,59,60)/b6-5-
InChIKeyWKBVIHVKPPHXQJ-WAYWQWQTSA-N
XLogP6.58
TPSA239.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.19
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(1E,3E,5E)-5-[1-[5-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indole-5-sulfonic acid
CID 167996518
1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
(2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 89289382
2-[5-[3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 171369859
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(7-methyl-6-oxooctyl)indole-5-sulfonic acid
CID 170645685
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 142716239
(2Z)-3-[6-(3-aminopropylamino)-6-oxohexyl]-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 172653571
(2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 169450544
1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 169494350
3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171902143
2-[3-[1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 163304601

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E)-5-[1-[5-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?
The IUPAC name of 2-[(1E,3E,5E)-5-[1-[5-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate (CID 146680157) is 2-[(1E,3E,5E)-5-[1-[5-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate.
What is the SMILES notation for 2-[(1E,3E,5E)-5-[1-[5-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?
The canonical SMILES for 2-[(1E,3E,5E)-5-[1-[5-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate is CC1(C)C(/C=C/C=C/C=C2/N(CCCCC(=O)NCCCNC(=O)OC3CC/C=C\CCC3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21.
What is the InChIKey of 2-[(1E,3E,5E)-5-[1-[5-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?
The InChIKey is WKBVIHVKPPHXQJ-WAYWQWQTSA-N. The full InChI is InChI=1S/C45H60N4O12S3/c1-44(2)36-31-34(63(55,56)57)22-24-38(36)48(28-14-13-21-42(50)46-26-15-27-47-43(51)61-33-17-9-6-5-7-10-18-33)40(44)19-11-8-12-20-41-45(3,4)37-32-35(64(58,59)60)23-25-39(37)49(41)29-16-30-62(52,53)54/h5-6,8,11-12,19-20,22-25,31-33H,7,9-10,13-18,21,26-30H2,1-4H3,(H4-,46,47,50,51,52,53,54,55,56,57,58,59,60)/b6-5-.
What are the key properties of 2-[(1E,3E,5E)-5-[1-[5-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?
2-[(1E,3E,5E)-5-[1-[5-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate has a molecular weight of 945.19 g/mol, XLogP of 6.58, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E)-5-[1-[5-[3-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]propylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 146680157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).