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

C72H88N6+2 — CID 142281008

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
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
InChIInChI=1S/C39H47N3.C33H39N3/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/p+2/b40-38+;34-32+
InChIKeyVGSDHQLFKMYFPQ-CALCFYGQSA-P
MW1037.54 g/mol
LogP13.01
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

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 (PubChem CID 142281008) has the molecular formula C72H88N6+2 and a molecular weight of 1037.54 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.

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
PubChem CID142281008
Molecular FormulaC72H88N6+2
Molecular Weight1037.54 g/mol
Exact Mass1036.71
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
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
InChIInChI=1S/C39H47N3.C33H39N3/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/p+2/b40-38+;34-32+
InChIKeyVGSDHQLFKMYFPQ-CALCFYGQSA-P
XLogP13.01
TPSA40.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.54
LogP ≤ 513.01
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 with MolForge

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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?
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 (CID 142281008) 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.
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?
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 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.
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?
The InChIKey is VGSDHQLFKMYFPQ-CALCFYGQSA-P. The full InChI is InChI=1S/C39H47N3.C33H39N3/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/p+2/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?
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 has a molecular weight of 1037.54 g/mol, XLogP of 13.01, 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 is sourced from PubChem (CID 142281008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).