3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium

C49H58N6O2+4 — CID 6438137

IUPAC3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
SMILESCN1/C(=C\c2cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(/C=C4/Oc5ccccc5N4C)c4ccccc43)c3ccccc23)Oc2ccccc21
InChIInChI=1S/C49H58N6O2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4
InChIKeyHVBLAWIIVRQTOV-UHFFFAOYSA-N
MW763.04 g/mol
LogP8.25
Rot. Bonds14

About 3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium

3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium (PubChem CID 6438137) has the molecular formula C49H58N6O2+4 and a molecular weight of 763.04 g/mol. Its IUPAC name is 3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium.

Molecular Properties

Compound Name3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
PubChem CID6438137
Molecular FormulaC49H58N6O2+4
Molecular Weight763.04 g/mol
Exact Mass762.46
IUPAC Name3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
SMILESCN1/C(=C\c2cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(/C=C4/Oc5ccccc5N4C)c4ccccc43)c3ccccc23)Oc2ccccc21
InChIInChI=1S/C49H58N6O2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4
InChIKeyHVBLAWIIVRQTOV-UHFFFAOYSA-N
XLogP8.25
TPSA32.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.04
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

YoYo-1
CID 6438136
3-(1H-indol-3-yl)-N-((4-phenyl-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)methyl)propan-1-amine
CID 9865576
N-((4-benzyl-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)methyl)-3-(1H-indol-3-yl)propan-1-amine
CID 9909555
6-Methoxy-4-methyl-1-o-tolyl-1H-pyrrolo[3,2-c]quinoline
CID 44297512
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 10475467
2-benzyl-1-[(E)-2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
CID 25154820
2-(1H-indol-3-yl)-N-((4-phenyl-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)methyl)ethanamine
CID 44408685
1-(2,3-Dimethylphenyl)-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]indole
CID 76318011
(E)-but-2-enedioic acid;3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-naphthalen-1-ylindole
CID 76321734
3-[[4-(2-Methoxyphenyl)piperazin-1-yl]methyl]-1-naphthalen-1-ylindole
CID 76321735
(E)-but-2-enedioic acid;3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-(2-propan-2-ylphenyl)indole
CID 76325346
(E)-but-2-enedioic acid;3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-(2-methylphenyl)indole
CID 76325352

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium?
The IUPAC name of 3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium (CID 6438137) is 3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium.
What is the SMILES notation for 3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium?
The canonical SMILES for 3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium is CN1/C(=C\c2cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(/C=C4/Oc5ccccc5N4C)c4ccccc43)c3ccccc23)Oc2ccccc21.
What is the InChIKey of 3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium?
The InChIKey is HVBLAWIIVRQTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N6O2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4.
What are the key properties of 3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium?
3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium has a molecular weight of 763.04 g/mol, XLogP of 8.25, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium is sourced from PubChem (CID 6438137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).