[(5Z)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethyl]-5-[(2Z)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium

C51H62N3O2+ — CID 123876101

IUPAC[(5Z)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethyl]-5-[(2Z)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
SMILESCOCCCN1C(=CCC2CC/C(=C/C=C3\N(CCCOC)c4ccc(C)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C51H62N3O2/c1-37-21-27-45-43(35-37)50(3,4)47(52(45)31-15-33-55-7)29-25-39-23-24-40(49(39)54(41-17-11-9-12-18-41)42-19-13-10-14-20-42)26-30-48-51(5,6)44-36-38(2)22-28-46(44)53(48)32-16-34-56-8/h9-14,17-22,25,27-30,35-36,40H,15-16,23-24,26,31-34H2,1-8H3/q+1
InChIKeyQQKPKTYHRLHQIV-UHFFFAOYSA-N
MW749.08 g/mol
LogP11.74
Rot. Bonds13

About [(5Z)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethyl]-5-[(2Z)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium

[(5Z)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethyl]-5-[(2Z)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (PubChem CID 123876101) has the molecular formula C51H62N3O2+ and a molecular weight of 749.08 g/mol. Its IUPAC name is [(5Z)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethyl]-5-[(2Z)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.

Molecular Properties

Compound Name[(5Z)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethyl]-5-[(2Z)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
PubChem CID123876101
Molecular FormulaC51H62N3O2+
Molecular Weight749.08 g/mol
Exact Mass748.48
IUPAC Name[(5Z)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethyl]-5-[(2Z)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
SMILESCOCCCN1C(=CCC2CC/C(=C/C=C3\N(CCCOC)c4ccc(C)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C51H62N3O2/c1-37-21-27-45-43(35-37)50(3,4)47(52(45)31-15-33-55-7)29-25-39-23-24-40(49(39)54(41-17-11-9-12-18-41)42-19-13-10-14-20-42)26-30-48-51(5,6)44-36-38(2)22-28-46(44)53(48)32-16-34-56-8/h9-14,17-22,25,27-30,35-36,40H,15-16,23-24,26,31-34H2,1-8H3/q+1
InChIKeyQQKPKTYHRLHQIV-UHFFFAOYSA-N
XLogP11.74
TPSA27.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.08
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(6E)-2-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-6-[(2E)-2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexylidene]-diphenylazanium
CID 173485395
[(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58830864
[(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 154008345
[2,5-bis[2-[3,3,5-trimethyl-1-(2-phenylethyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 76649467
[(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58996005
diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-[4-(2-methylprop-2-enoyloxy)butyl]indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-[4-(2-methylprop-2-enoyloxy)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]azanium
CID 159887419
[(2E)-2-[(2E)-2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]-5-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-bis(4-chlorophenyl)azanium
CID 174087811
(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate
CID 158011622
diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium
CID 154008344
4-[2-[2-[3-[2-[1-[4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 76688098
[2,5-bis[2-(3,3,5-trimethyl-1-prop-2-enylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 76688087
diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 152774344

Frequently Asked Questions

What is the IUPAC name of [(5Z)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethyl]-5-[(2Z)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The IUPAC name of [(5Z)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethyl]-5-[(2Z)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (CID 123876101) is [(5Z)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethyl]-5-[(2Z)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.
What is the SMILES notation for [(5Z)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethyl]-5-[(2Z)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The canonical SMILES for [(5Z)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethyl]-5-[(2Z)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is COCCCN1C(=CCC2CC/C(=C/C=C3\N(CCCOC)c4ccc(C)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21.
What is the InChIKey of [(5Z)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethyl]-5-[(2Z)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The InChIKey is QQKPKTYHRLHQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N3O2/c1-37-21-27-45-43(35-37)50(3,4)47(52(45)31-15-33-55-7)29-25-39-23-24-40(49(39)54(41-17-11-9-12-18-41)42-19-13-10-14-20-42)26-30-48-51(5,6)44-36-38(2)22-28-46(44)53(48)32-16-34-56-8/h9-14,17-22,25,27-30,35-36,40H,15-16,23-24,26,31-34H2,1-8H3/q+1.
What are the key properties of [(5Z)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethyl]-5-[(2Z)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
[(5Z)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethyl]-5-[(2Z)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium has a molecular weight of 749.08 g/mol, XLogP of 11.74, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethyl]-5-[(2Z)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is sourced from PubChem (CID 123876101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).