Molecular tube 1

C102H80Cl2N2O8 — CID 78504067

IUPAC—
SMILESCOCCOc1cc(OCCOC)c2cc1c1c3ccccc3c(c3cccc(c3)[n+]3cccc(c3)c3c4ccccc4c(c4cc(c(OCCOC)cc4OCCOC)c4c5ccccc5c(c5ccc[n+](c5)c5cccc(c5)c5c6ccccc6c2c2ccccc25)c2ccccc24)c2ccccc23)c2ccccc21.[Cl-].[Cl-]
InChIInChI=1S/C102H80N2O8.2ClH/c1-105-49-53-109-91-61-92(110-54-50-106-2)88-59-87(91)99-79-39-13-5-31-71(79)95(72-32-6-14-40-80(72)99)65-25-21-29-69(57-65)103-47-23-27-67(63-103)97-75-35-9-17-43-83(75)101(84-44-18-10-36-76(84)97)89-60-90(94(112-56-52-108-4)62-93(89)111-55-51-107-3)102-85-45-19-11-37-77(85)98(78-38-12-20-46-86(78)102)68-28-24-48-104(64-68)70-30-22-26-66(58-70)96-73-33-7-15-41-81(73)100(88)82-42-16-8-34-74(82)96;;/h5-48,57-64H,49-56H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyWZXVPXCERYPHLJ-UHFFFAOYSA-L
MW1532.67 g/mol
LogP17.66
Rot. Bonds16

About Molecular tube 1

Molecular tube 1 (PubChem CID 78504067) has the molecular formula C102H80Cl2N2O8 and a molecular weight of 1532.67 g/mol.

Molecular Properties

Compound NameMolecular tube 1
PubChem CID78504067
Molecular FormulaC102H80Cl2N2O8
Molecular Weight1532.67 g/mol
Exact Mass1530.53
IUPAC Name—
SMILESCOCCOc1cc(OCCOC)c2cc1c1c3ccccc3c(c3cccc(c3)[n+]3cccc(c3)c3c4ccccc4c(c4cc(c(OCCOC)cc4OCCOC)c4c5ccccc5c(c5ccc[n+](c5)c5cccc(c5)c5c6ccccc6c2c2ccccc25)c2ccccc24)c2ccccc23)c2ccccc21.[Cl-].[Cl-]
InChIInChI=1S/C102H80N2O8.2ClH/c1-105-49-53-109-91-61-92(110-54-50-106-2)88-59-87(91)99-79-39-13-5-31-71(79)95(72-32-6-14-40-80(72)99)65-25-21-29-69(57-65)103-47-23-27-67(63-103)97-75-35-9-17-43-83(75)101(84-44-18-10-36-76(84)97)89-60-90(94(112-56-52-108-4)62-93(89)111-55-51-107-3)102-85-45-19-11-37-77(85)98(78-38-12-20-46-86(78)102)68-28-24-48-104(64-68)70-30-22-26-66(58-70)96-73-33-7-15-41-81(73)100(88)82-42-16-8-34-74(82)96;;/h5-48,57-64H,49-56H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyWZXVPXCERYPHLJ-UHFFFAOYSA-L
XLogP17.66
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001532.67
LogP ≤ 517.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Molecular tube 1?
The IUPAC name of Molecular tube 1 (CID 78504067) is not available.
What is the SMILES notation for Molecular tube 1?
The canonical SMILES for Molecular tube 1 is COCCOc1cc(OCCOC)c2cc1c1c3ccccc3c(c3cccc(c3)[n+]3cccc(c3)c3c4ccccc4c(c4cc(c(OCCOC)cc4OCCOC)c4c5ccccc5c(c5ccc[n+](c5)c5cccc(c5)c5c6ccccc6c2c2ccccc25)c2ccccc24)c2ccccc23)c2ccccc21.[Cl-].[Cl-].
What is the InChIKey of Molecular tube 1?
The InChIKey is WZXVPXCERYPHLJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C102H80N2O8.2ClH/c1-105-49-53-109-91-61-92(110-54-50-106-2)88-59-87(91)99-79-39-13-5-31-71(79)95(72-32-6-14-40-80(72)99)65-25-21-29-69(57-65)103-47-23-27-67(63-103)97-75-35-9-17-43-83(75)101(84-44-18-10-36-76(84)97)89-60-90(94(112-56-52-108-4)62-93(89)111-55-51-107-3)102-85-45-19-11-37-77(85)98(78-38-12-20-46-86(78)102)68-28-24-48-104(64-68)70-30-22-26-66(58-70)96-73-33-7-15-41-81(73)100(88)82-42-16-8-34-74(82)96;;/h5-48,57-64H,49-56H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of Molecular tube 1?
Molecular tube 1 has a molecular weight of 1532.67 g/mol, XLogP of 17.66, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Molecular tube 1 is sourced from PubChem (CID 78504067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).