1-[3-[14-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]-9-oxotetradecanoyl]phenyl]-14-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]tetradecane-1,9-dione

C68H90N6O4+2 — CID 149027558

IUPAC1-[3-[14-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]-9-oxotetradecanoyl]phenyl]-14-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]tetradecane-1,9-dione
SMILESCNCc1ccc2cc3ccc(CNC)cc3[n+](CCCCCC(=O)CCCCCCCC(=O)c3cccc(C(=O)CCCCCCCC(=O)CCCCC[n+]4c5cc(N(C)C)ccc5cc5ccc(N(C)C)cc54)c3)c2c1
InChIInChI=1S/C68H90N6O4/c1-69-49-51-32-34-53-44-54-35-33-52(50-70-2)43-64(54)73(63(53)42-51)40-21-13-17-28-61(75)26-15-9-7-11-19-30-67(77)57-24-23-25-58(46-57)68(78)31-20-12-8-10-16-27-62(76)29-18-14-22-41-74-65-47-59(71(3)4)38-36-55(65)45-56-37-39-60(72(5)6)48-66(56)74/h23-25,32-39,42-48,69-70H,7-22,26-31,40-41,49-50H2,1-6H3/q+2
InChIKeyQERYDKZELVACMX-UHFFFAOYSA-N
MW1055.51 g/mol
LogP13.93
Rot. Bonds36

About 1-[3-[14-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]-9-oxotetradecanoyl]phenyl]-14-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]tetradecane-1,9-dione

1-[3-[14-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]-9-oxotetradecanoyl]phenyl]-14-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]tetradecane-1,9-dione (PubChem CID 149027558) has the molecular formula C68H90N6O4+2 and a molecular weight of 1055.51 g/mol. Its IUPAC name is 1-[3-[14-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]-9-oxotetradecanoyl]phenyl]-14-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]tetradecane-1,9-dione.

Molecular Properties

Compound Name1-[3-[14-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]-9-oxotetradecanoyl]phenyl]-14-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]tetradecane-1,9-dione
PubChem CID149027558
Molecular FormulaC68H90N6O4+2
Molecular Weight1055.51 g/mol
Exact Mass1054.70
IUPAC Name1-[3-[14-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]-9-oxotetradecanoyl]phenyl]-14-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]tetradecane-1,9-dione
SMILESCNCc1ccc2cc3ccc(CNC)cc3[n+](CCCCCC(=O)CCCCCCCC(=O)c3cccc(C(=O)CCCCCCCC(=O)CCCCC[n+]4c5cc(N(C)C)ccc5cc5ccc(N(C)C)cc54)c3)c2c1
InChIInChI=1S/C68H90N6O4/c1-69-49-51-32-34-53-44-54-35-33-52(50-70-2)43-64(54)73(63(53)42-51)40-21-13-17-28-61(75)26-15-9-7-11-19-30-67(77)57-24-23-25-58(46-57)68(78)31-20-12-8-10-16-27-62(76)29-18-14-22-41-74-65-47-59(71(3)4)38-36-55(65)45-56-37-39-60(72(5)6)48-66(56)74/h23-25,32-39,42-48,69-70H,7-22,26-31,40-41,49-50H2,1-6H3/q+2
InChIKeyQERYDKZELVACMX-UHFFFAOYSA-N
XLogP13.93
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.51
LogP ≤ 513.93
H-Bond Donors ≤ 52
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 1-[3-[14-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]-9-oxotetradecanoyl]phenyl]-14-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]tetradecane-1,9-dione?
The IUPAC name of 1-[3-[14-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]-9-oxotetradecanoyl]phenyl]-14-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]tetradecane-1,9-dione (CID 149027558) is 1-[3-[14-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]-9-oxotetradecanoyl]phenyl]-14-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]tetradecane-1,9-dione.
What is the SMILES notation for 1-[3-[14-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]-9-oxotetradecanoyl]phenyl]-14-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]tetradecane-1,9-dione?
The canonical SMILES for 1-[3-[14-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]-9-oxotetradecanoyl]phenyl]-14-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]tetradecane-1,9-dione is CNCc1ccc2cc3ccc(CNC)cc3[n+](CCCCCC(=O)CCCCCCCC(=O)c3cccc(C(=O)CCCCCCCC(=O)CCCCC[n+]4c5cc(N(C)C)ccc5cc5ccc(N(C)C)cc54)c3)c2c1.
What is the InChIKey of 1-[3-[14-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]-9-oxotetradecanoyl]phenyl]-14-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]tetradecane-1,9-dione?
The InChIKey is QERYDKZELVACMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H90N6O4/c1-69-49-51-32-34-53-44-54-35-33-52(50-70-2)43-64(54)73(63(53)42-51)40-21-13-17-28-61(75)26-15-9-7-11-19-30-67(77)57-24-23-25-58(46-57)68(78)31-20-12-8-10-16-27-62(76)29-18-14-22-41-74-65-47-59(71(3)4)38-36-55(65)45-56-37-39-60(72(5)6)48-66(56)74/h23-25,32-39,42-48,69-70H,7-22,26-31,40-41,49-50H2,1-6H3/q+2.
What are the key properties of 1-[3-[14-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]-9-oxotetradecanoyl]phenyl]-14-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]tetradecane-1,9-dione?
1-[3-[14-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]-9-oxotetradecanoyl]phenyl]-14-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]tetradecane-1,9-dione has a molecular weight of 1055.51 g/mol, XLogP of 13.93, 36 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[14-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]-9-oxotetradecanoyl]phenyl]-14-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]tetradecane-1,9-dione is sourced from PubChem (CID 149027558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).