[10-[2-[2-[5-[2-[5-[6-[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5,9-dioxodecyl]-triphenylphosphanium

C81H95N9O10P+ — CID 164972908

IUPAC[10-[2-[2-[5-[2-[5-[6-[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5,9-dioxodecyl]-triphenylphosphanium
SMILESCN(C)CCCCC(=O)CCCC(=O)c1cc(CC(=O)c2cc(CC(=O)c3nc(CC(=O)CCCC(=O)c4cc(CC(=O)c5cc(CC(=O)c6nc(CC(=O)CCCC(=O)CCCC[P+](c7ccccc7)(c7ccccc7)c7ccccc7)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C81H95N9O10P/c1-84(2)39-20-18-25-63(91)28-23-37-74(95)70-41-57(51-85(70)3)45-76(97)72-44-60(54-87(72)5)48-79(100)81-83-62(56-90(81)8)50-66(94)30-24-38-75(96)71-42-58(52-86(71)4)46-77(98)73-43-59(53-88(73)6)47-78(99)80-82-61(55-89(80)7)49-65(93)29-22-27-64(92)26-19-21-40-101(67-31-12-9-13-32-67,68-33-14-10-15-34-68)69-35-16-11-17-36-69/h9-17,31-36,41-44,51-56H,18-30,37-40,45-50H2,1-8H3/q+1
InChIKeyURVFVAKJJTUMHG-UHFFFAOYSA-N
MW1385.68 g/mol
LogP11.04
Rot. Bonds43

About [10-[2-[2-[5-[2-[5-[6-[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5,9-dioxodecyl]-triphenylphosphanium

[10-[2-[2-[5-[2-[5-[6-[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5,9-dioxodecyl]-triphenylphosphanium (PubChem CID 164972908) has the molecular formula C81H95N9O10P+ and a molecular weight of 1385.68 g/mol. Its IUPAC name is [10-[2-[2-[5-[2-[5-[6-[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5,9-dioxodecyl]-triphenylphosphanium.

Molecular Properties

Compound Name[10-[2-[2-[5-[2-[5-[6-[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5,9-dioxodecyl]-triphenylphosphanium
PubChem CID164972908
Molecular FormulaC81H95N9O10P+
Molecular Weight1385.68 g/mol
Exact Mass1384.69
IUPAC Name[10-[2-[2-[5-[2-[5-[6-[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5,9-dioxodecyl]-triphenylphosphanium
SMILESCN(C)CCCCC(=O)CCCC(=O)c1cc(CC(=O)c2cc(CC(=O)c3nc(CC(=O)CCCC(=O)c4cc(CC(=O)c5cc(CC(=O)c6nc(CC(=O)CCCC(=O)CCCC[P+](c7ccccc7)(c7ccccc7)c7ccccc7)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C81H95N9O10P/c1-84(2)39-20-18-25-63(91)28-23-37-74(95)70-41-57(51-85(70)3)45-76(97)72-44-60(54-87(72)5)48-79(100)81-83-62(56-90(81)8)50-66(94)30-24-38-75(96)71-42-58(52-86(71)4)46-77(98)73-43-59(53-88(73)6)47-78(99)80-82-61(55-89(80)7)49-65(93)29-22-27-64(92)26-19-21-40-101(67-31-12-9-13-32-67,68-33-14-10-15-34-68)69-35-16-11-17-36-69/h9-17,31-36,41-44,51-56H,18-30,37-40,45-50H2,1-8H3/q+1
InChIKeyURVFVAKJJTUMHG-UHFFFAOYSA-N
XLogP11.04
TPSA229.30 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds43
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001385.68
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [10-[2-[2-[5-[2-[5-[6-[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5,9-dioxodecyl]-triphenylphosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [10-[2-[2-[5-[2-[5-[6-[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5,9-dioxodecyl]-triphenylphosphanium?
The IUPAC name of [10-[2-[2-[5-[2-[5-[6-[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5,9-dioxodecyl]-triphenylphosphanium (CID 164972908) is [10-[2-[2-[5-[2-[5-[6-[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5,9-dioxodecyl]-triphenylphosphanium.
What is the SMILES notation for [10-[2-[2-[5-[2-[5-[6-[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5,9-dioxodecyl]-triphenylphosphanium?
The canonical SMILES for [10-[2-[2-[5-[2-[5-[6-[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5,9-dioxodecyl]-triphenylphosphanium is CN(C)CCCCC(=O)CCCC(=O)c1cc(CC(=O)c2cc(CC(=O)c3nc(CC(=O)CCCC(=O)c4cc(CC(=O)c5cc(CC(=O)c6nc(CC(=O)CCCC(=O)CCCC[P+](c7ccccc7)(c7ccccc7)c7ccccc7)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of [10-[2-[2-[5-[2-[5-[6-[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5,9-dioxodecyl]-triphenylphosphanium?
The InChIKey is URVFVAKJJTUMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H95N9O10P/c1-84(2)39-20-18-25-63(91)28-23-37-74(95)70-41-57(51-85(70)3)45-76(97)72-44-60(54-87(72)5)48-79(100)81-83-62(56-90(81)8)50-66(94)30-24-38-75(96)71-42-58(52-86(71)4)46-77(98)73-43-59(53-88(73)6)47-78(99)80-82-61(55-89(80)7)49-65(93)29-22-27-64(92)26-19-21-40-101(67-31-12-9-13-32-67,68-33-14-10-15-34-68)69-35-16-11-17-36-69/h9-17,31-36,41-44,51-56H,18-30,37-40,45-50H2,1-8H3/q+1.
What are the key properties of [10-[2-[2-[5-[2-[5-[6-[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5,9-dioxodecyl]-triphenylphosphanium?
[10-[2-[2-[5-[2-[5-[6-[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5,9-dioxodecyl]-triphenylphosphanium has a molecular weight of 1385.68 g/mol, XLogP of 11.04, 43 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[2-[2-[5-[2-[5-[6-[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5-oxohexanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]-5,9-dioxodecyl]-triphenylphosphanium is sourced from PubChem (CID 164972908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).