(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

C72H95N4O15S4+ — CID 88989585

About (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (PubChem CID 88989585) has the molecular formula C72H95N4O15S4+ and a molecular weight of 1384.83 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
• PubChem CID: 88989585
• Molecular Formula: C72H95N4O15S4+
• Molecular Weight: 1384.83 g/mol
• Exact Mass: 1383.57
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCCCCCNC(=O)CCCCC[N+]2=C(/C=C/C3=C(Oc4ccc(S(=O)(=O)O)cc4)/C(=C/C=C4/N(CCCCS(=O)(=O)O)c5ccc(S(=O)(=O)O)cc5C4(C)C)CCC3)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C(C)(C)CCC1
• InChI: InChI=1S/C72H94N4O15S4/c1-51(28-37-60-53(3)24-21-42-70(60,4)5)22-19-23-52(2)48-68(78)74-44-15-11-10-14-43-73-67(77)27-13-12-16-45-75-63-38-35-58(94(85,86)87)49-61(63)71(6,7)65(75)40-29-54-25-20-26-55(69(54)91-56-31-33-57(34-32-56)93(82,83)84)30-41-66-72(8,9)62-50-59(95(88,89)90)36-39-64(62)76(66)46-17-18-47-92(79,80)81/h19,22-23,28-41,48-50H,10-18,20-21,24-27,42-47H2,1-9H3,(H5-,73,74,77,78,79,80,81,82,83,84,85,86,87,88,89,90)/p+1/b23-19+,37-28+,51-22+,52-48+
• InChIKey: RWTOQOFKKZWBRB-CPNDJZJGSA-O
• XLogP: 14.04
• TPSA: 291.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1384.83
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (CID 88989585) is (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCCCCCNC(=O)CCCCC[N+]2=C(/C=C/C3=C(Oc4ccc(S(=O)(=O)O)cc4)/C(=C/C=C4/N(CCCCS(=O)(=O)O)c5ccc(S(=O)(=O)O)cc5C4(C)C)CCC3)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C(C)(C)CCC1.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The InChIKey is RWTOQOFKKZWBRB-CPNDJZJGSA-O. The full InChI is InChI=1S/C72H94N4O15S4/c1-51(28-37-60-53(3)24-21-42-70(60,4)5)22-19-23-52(2)48-68(78)74-44-15-11-10-14-43-73-67(77)27-13-12-16-45-75-63-38-35-58(94(85,86)87)49-61(63)71(6,7)65(75)40-29-54-25-20-26-55(69(54)91-56-31-33-57(34-32-56)93(82,83)84)30-41-66-72(8,9)62-50-59(95(88,89)90)36-39-64(62)76(66)46-17-18-47-92(79,80)81/h19,22-23,28-41,48-50H,10-18,20-21,24-27,42-47H2,1-9H3,(H5-,73,74,77,78,79,80,81,82,83,84,85,86,87,88,89,90)/p+1/b23-19+,37-28+,51-22+,52-48+.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid has a molecular weight of 1384.83 g/mol, XLogP of 14.04, 31 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[6-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is sourced from PubChem (CID 88989585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).