2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride

C72H88Cl2N6 — CID 161293839

IUPAC2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride
SMILESCC/[NH+]=C1\C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21.CCN(CC)c1ccc(C(=C2C=C/C(=[NH+]\CC3CC4CCC3C4)c3ccccc32)c2ccc(N(CC)CC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C39H47N3.C33H39N3.2ClH/c1-5-41(6-2)33-19-15-29(16-20-33)39(30-17-21-34(22-18-30)42(7-3)8-4)37-23-24-38(36-12-10-9-11-35(36)37)40-27-32-26-28-13-14-31(32)25-28;1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;;/h9-12,15-24,28,31-32H,5-8,13-14,25-27H2,1-4H3;11-24H,6-10H2,1-5H3;2*1H/b40-38+;34-32+;;
InChIKeyMQLAAIJCARQUID-ONNHISEQSA-N
MW1108.44 g/mol
LogP7.02
Rot. Bonds19

About 2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride

2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride (PubChem CID 161293839) has the molecular formula C72H88Cl2N6 and a molecular weight of 1108.44 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride
PubChem CID161293839
Molecular FormulaC72H88Cl2N6
Molecular Weight1108.44 g/mol
Exact Mass1106.64
IUPAC Name2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride
SMILESCC/[NH+]=C1\C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21.CCN(CC)c1ccc(C(=C2C=C/C(=[NH+]\CC3CC4CCC3C4)c3ccccc32)c2ccc(N(CC)CC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C39H47N3.C33H39N3.2ClH/c1-5-41(6-2)33-19-15-29(16-20-33)39(30-17-21-34(22-18-30)42(7-3)8-4)37-23-24-38(36-12-10-9-11-35(36)37)40-27-32-26-28-13-14-31(32)25-28;1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;;/h9-12,15-24,28,31-32H,5-8,13-14,25-27H2,1-4H3;11-24H,6-10H2,1-5H3;2*1H/b40-38+;34-32+;;
InChIKeyMQLAAIJCARQUID-ONNHISEQSA-N
XLogP7.02
TPSA40.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.44
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride with MolForge

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Related Compounds

2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 142281008
[(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 121442993
[4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 135133908
[5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140729154
4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride
CID 131674675
4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;propane
CID 145469154
4-[(E)-[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethyl-3-methylaniline
CID 58160761
4-[[4-(4-ethenylphenyl)iminonaphthalen-1-ylidene]-(4-methylphenyl)methyl]-N,N-diethylaniline
CID 159806073
[4-[[2-chloro-4-(diethylamino)phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-[4-(2-methylprop-2-enoyloxy)cyclohexyl]azanium;[4-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-[4-(2-methylprop-2-enoyloxy)cyclohexyl]azanium;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)
CID 159594063
[(4E)-4-[[4-[2-acetyloxyethyl(ethyl)amino]phenyl]-[2-bromo-4-[2-ethoxyethyl(ethyl)amino]phenyl]methylidene]naphthalen-1-ylidene]-prop-2-enylazanium
CID 58160750
(1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 6952943
4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride
CID 170839353

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride?
The IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride (CID 161293839) is 2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride?
The canonical SMILES for 2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride is CC/[NH+]=C1\C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)c2ccccc21.CCN(CC)c1ccc(C(=C2C=C/C(=[NH+]\CC3CC4CCC3C4)c3ccccc32)c2ccc(N(CC)CC)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride?
The InChIKey is MQLAAIJCARQUID-ONNHISEQSA-N. The full InChI is InChI=1S/C39H47N3.C33H39N3.2ClH/c1-5-41(6-2)33-19-15-29(16-20-33)39(30-17-21-34(22-18-30)42(7-3)8-4)37-23-24-38(36-12-10-9-11-35(36)37)40-27-32-26-28-13-14-31(32)25-28;1-6-34-32-24-23-31(29-13-11-12-14-30(29)32)33(25-15-19-27(20-16-25)35(7-2)8-3)26-17-21-28(22-18-26)36(9-4)10-5;;/h9-12,15-24,28,31-32H,5-8,13-14,25-27H2,1-4H3;11-24H,6-10H2,1-5H3;2*1H/b40-38+;34-32+;;.
What are the key properties of 2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride?
2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride has a molecular weight of 1108.44 g/mol, XLogP of 7.02, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride is sourced from PubChem (CID 161293839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).