4-[4-(4-hydroxypentyl)-6-[2-[6-(2-hydroxypropyl)-2-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-2-yl]phenol

C70H81N2O8+ — CID 126747907

About 4-[4-(4-hydroxypentyl)-6-[2-[6-(2-hydroxypropyl)-2-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-2-yl]phenol

4-[4-(4-hydroxypentyl)-6-[2-[6-(2-hydroxypropyl)-2-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-2-yl]phenol (PubChem CID 126747907) has the molecular formula C70H81N2O8+ and a molecular weight of 1078.42 g/mol. Its IUPAC name is 4-[4-(4-hydroxypentyl)-6-[2-[6-(2-hydroxypropyl)-2-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-2-yl]phenol.

Molecular Properties

• Compound Name: 4-[4-(4-hydroxypentyl)-6-[2-[6-(2-hydroxypropyl)-2-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-2-yl]phenol
• PubChem CID: 126747907
• Molecular Formula: C70H81N2O8+
• Molecular Weight: 1078.42 g/mol
• Exact Mass: 1077.60
• IUPAC Name: 4-[4-(4-hydroxypentyl)-6-[2-[6-(2-hydroxypropyl)-2-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-2-yl]phenol
• SMILES: CC(O)CCCC1CC(CCC2CC(CC(C)O)OC(c3ccc(OC4=C(/C=C/C5=[N+](C)c6ccc7ccccc7c6C5(C)C)CCC/C4=C\C=C4\N(C)c5ccc6ccccc6c5C4(C)C)cc3)O2)OC(c2ccc(O)cc2)O1
• InChI: InChI=1S/C70H80N2O8/c1-44(73)15-13-20-54-42-55(78-67(77-54)50-23-31-52(75)32-24-50)35-36-56-43-57(41-45(2)74)80-68(79-56)51-25-33-53(34-26-51)76-66-48(29-39-62-69(3,4)64-58-21-11-9-16-46(58)27-37-60(64)71(62)7)18-14-19-49(66)30-40-63-70(5,6)65-59-22-12-10-17-47(59)28-38-61(65)72(63)8/h9-12,16-17,21-34,37-40,44-45,54-57,67-68,73-74H,13-15,18-20,35-36,41-43H2,1-8H3/p+1
• InChIKey: YQUYJSVUPIDEPV-UHFFFAOYSA-O
• XLogP: 15.16
• TPSA: 113.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.42
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxypentyl)-6-[2-[6-(2-hydroxypropyl)-2-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-2-yl]phenol?

The IUPAC name of 4-[4-(4-hydroxypentyl)-6-[2-[6-(2-hydroxypropyl)-2-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-2-yl]phenol (CID 126747907) is 4-[4-(4-hydroxypentyl)-6-[2-[6-(2-hydroxypropyl)-2-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-2-yl]phenol.

What is the SMILES notation for 4-[4-(4-hydroxypentyl)-6-[2-[6-(2-hydroxypropyl)-2-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-2-yl]phenol?

The canonical SMILES for 4-[4-(4-hydroxypentyl)-6-[2-[6-(2-hydroxypropyl)-2-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-2-yl]phenol is CC(O)CCCC1CC(CCC2CC(CC(C)O)OC(c3ccc(OC4=C(/C=C/C5=[N+](C)c6ccc7ccccc7c6C5(C)C)CCC/C4=C\C=C4\N(C)c5ccc6ccccc6c5C4(C)C)cc3)O2)OC(c2ccc(O)cc2)O1.

What is the InChIKey of 4-[4-(4-hydroxypentyl)-6-[2-[6-(2-hydroxypropyl)-2-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-2-yl]phenol?

The InChIKey is YQUYJSVUPIDEPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C70H80N2O8/c1-44(73)15-13-20-54-42-55(78-67(77-54)50-23-31-52(75)32-24-50)35-36-56-43-57(41-45(2)74)80-68(79-56)51-25-33-53(34-26-51)76-66-48(29-39-62-69(3,4)64-58-21-11-9-16-46(58)27-37-60(64)71(62)7)18-14-19-49(66)30-40-63-70(5,6)65-59-22-12-10-17-47(59)28-38-61(65)72(63)8/h9-12,16-17,21-34,37-40,44-45,54-57,67-68,73-74H,13-15,18-20,35-36,41-43H2,1-8H3/p+1.

What are the key properties of 4-[4-(4-hydroxypentyl)-6-[2-[6-(2-hydroxypropyl)-2-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-2-yl]phenol?

4-[4-(4-hydroxypentyl)-6-[2-[6-(2-hydroxypropyl)-2-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-2-yl]phenol has a molecular weight of 1078.42 g/mol, XLogP of 15.16, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-hydroxypentyl)-6-[2-[6-(2-hydroxypropyl)-2-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-2-yl]phenol is sourced from PubChem (CID 126747907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).