3-[4-[3-[6-(2-hydroxybutyl)-2-[3-[(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]propyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]phenol

C72H85N2O8+ — CID 129064327

About 3-[4-[3-[6-(2-hydroxybutyl)-2-[3-[(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]propyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]phenol

3-[4-[3-[6-(2-hydroxybutyl)-2-[3-[(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]propyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]phenol (PubChem CID 129064327) has the molecular formula C72H85N2O8+ and a molecular weight of 1106.48 g/mol. Its IUPAC name is 3-[4-[3-[6-(2-hydroxybutyl)-2-[3-[(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]propyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]phenol.

Molecular Properties

• Compound Name: 3-[4-[3-[6-(2-hydroxybutyl)-2-[3-[(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]propyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]phenol
• PubChem CID: 129064327
• Molecular Formula: C72H85N2O8+
• Molecular Weight: 1106.48 g/mol
• Exact Mass: 1105.63
• IUPAC Name: 3-[4-[3-[6-(2-hydroxybutyl)-2-[3-[(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]propyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]phenol
• SMILES: CCC(O)CC1CC(CCCC2CC(CCC[C@H](C)O)OC(c3cccc(O)c3)O2)OC(c2cccc(OC3=C(/C=C/C4=[N+](C)c5ccc6ccccc6c5C4(C)C)CCC/C3=C\C=C3\N(C)c4ccc5ccccc5c4C3(C)C)c2)O1
• InChI: InChI=1S/C72H84N2O8/c1-9-53(76)43-59-45-58(30-18-29-57-44-56(27-14-19-46(2)75)79-69(80-57)51-24-16-26-54(77)41-51)81-70(82-59)52-25-17-28-55(42-52)78-68-49(35-39-64-71(3,4)66-60-31-12-10-20-47(60)33-37-62(66)73(64)7)22-15-23-50(68)36-40-65-72(5,6)67-61-32-13-11-21-48(61)34-38-63(67)74(65)8/h10-13,16-17,20-21,24-26,28,31-42,46,53,56-59,69-70,75-76H,9,14-15,18-19,22-23,27,29-30,43-45H2,1-8H3/p+1/t46-,53?,56?,57?,58?,59?,69?,70?/m0/s1
• InChIKey: GNMPNTVVHIYXQC-XNUWGRHASA-O
• XLogP: 15.94
• TPSA: 113.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.48
LogP ≤ 5	15.94
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 3-[4-[3-[6-(2-hydroxybutyl)-2-[3-[(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]propyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]phenol?

The IUPAC name of 3-[4-[3-[6-(2-hydroxybutyl)-2-[3-[(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]propyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]phenol (CID 129064327) is 3-[4-[3-[6-(2-hydroxybutyl)-2-[3-[(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]propyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]phenol.

What is the SMILES notation for 3-[4-[3-[6-(2-hydroxybutyl)-2-[3-[(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]propyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]phenol?

The canonical SMILES for 3-[4-[3-[6-(2-hydroxybutyl)-2-[3-[(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]propyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]phenol is CCC(O)CC1CC(CCCC2CC(CCC[C@H](C)O)OC(c3cccc(O)c3)O2)OC(c2cccc(OC3=C(/C=C/C4=[N+](C)c5ccc6ccccc6c5C4(C)C)CCC/C3=C\C=C3\N(C)c4ccc5ccccc5c4C3(C)C)c2)O1.

What is the InChIKey of 3-[4-[3-[6-(2-hydroxybutyl)-2-[3-[(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]propyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]phenol?

The InChIKey is GNMPNTVVHIYXQC-XNUWGRHASA-O. The full InChI is InChI=1S/C72H84N2O8/c1-9-53(76)43-59-45-58(30-18-29-57-44-56(27-14-19-46(2)75)79-69(80-57)51-24-16-26-54(77)41-51)81-70(82-59)52-25-17-28-55(42-52)78-68-49(35-39-64-71(3,4)66-60-31-12-10-20-47(60)33-37-62(66)73(64)7)22-15-23-50(68)36-40-65-72(5,6)67-61-32-13-11-21-48(61)34-38-63(67)74(65)8/h10-13,16-17,20-21,24-26,28,31-42,46,53,56-59,69-70,75-76H,9,14-15,18-19,22-23,27,29-30,43-45H2,1-8H3/p+1/t46-,53?,56?,57?,58?,59?,69?,70?/m0/s1.

What are the key properties of 3-[4-[3-[6-(2-hydroxybutyl)-2-[3-[(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]propyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]phenol?

3-[4-[3-[6-(2-hydroxybutyl)-2-[3-[(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]propyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]phenol has a molecular weight of 1106.48 g/mol, XLogP of 15.94, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[6-(2-hydroxybutyl)-2-[3-[(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]propyl]-6-[(4S)-4-hydroxypentyl]-1,3-dioxan-2-yl]phenol is sourced from PubChem (CID 129064327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).